REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kkt_1_B DATA FIRST_RESID 154 DATA SEQUENCE SRFGVNTENE DHLAKELEDL NKWGLNIFNV AGYSHNRPLT CIMYAIFQER DATA SEQUENCE DLLKTFRISS DTFITYMMTL EDHYHSDVAY HNSLHAADVA QSTHVLLSTP DATA SEQUENCE ALDAVFTDLE ILAAIFAAAI HDVDHPGVSN QFLINTNSEL ALMYNDESVL DATA SEQUENCE ENHHLAVGFK LLQEEHCDIF MNLTKKQRQT LRKMVIDMVL ATDMSKHMSL DATA SEQUENCE LADLKTMVET KKVTSSGVLL LDNYTDRIQV LRNMVHCADL SNPTKSLELY DATA SEQUENCE RQWTDRIMEE FFQQGDKERE RGMEISPMcD KXXXXVEKSQ VGFIDYIVHP DATA SEQUENCE LWETWADLVQ PDAQDILDTL EDNRNWYQSM XXXXXXXXXX XXXXXcQGLM DATA SEQUENCE EKFQFEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 154 S HA 0.000 nan 4.470 nan 0.000 0.327 154 S C 0.000 174.428 174.600 -0.286 0.000 1.055 154 S CA 0.000 58.075 58.200 -0.209 0.000 1.107 154 S CB 0.000 63.081 63.200 -0.198 0.000 0.593 155 R N 1.641 121.942 120.500 -0.331 0.000 2.643 155 R HA 0.669 5.014 4.340 0.008 0.000 0.269 155 R C -1.679 174.395 176.300 -0.378 0.000 1.037 155 R CA -0.730 55.165 56.100 -0.342 0.000 0.894 155 R CB 0.902 31.121 30.300 -0.135 0.000 1.238 155 R HN 0.418 nan 8.270 nan 0.000 0.459 156 F N 0.816 120.686 119.950 -0.134 0.000 2.418 156 F HA 0.327 4.858 4.527 0.008 0.000 0.341 156 F C 1.668 177.351 175.800 -0.195 0.000 1.120 156 F CA -0.139 57.772 58.000 -0.148 0.000 1.232 156 F CB 1.080 40.018 39.000 -0.104 0.000 1.175 156 F HN 0.700 nan 8.300 nan 0.000 0.569 157 G N 1.724 110.416 108.800 -0.180 0.000 3.639 157 G HA2 0.383 4.348 3.960 0.008 0.000 0.279 157 G HA3 0.383 4.348 3.960 0.008 0.000 0.279 157 G C -0.289 174.395 174.900 -0.360 0.000 1.312 157 G CA -0.295 44.614 45.100 -0.318 0.000 1.355 157 G HN 0.396 nan 8.290 nan 0.000 0.595 158 V N 0.915 120.777 119.914 -0.087 0.000 2.811 158 V HA 0.076 4.200 4.120 0.008 0.000 0.302 158 V C 0.865 177.020 176.094 0.102 0.000 1.063 158 V CA -0.848 61.505 62.300 0.088 0.000 1.088 158 V CB 0.637 32.512 31.823 0.086 0.000 0.982 158 V HN 0.437 nan 8.190 nan 0.000 0.485 159 N N 2.073 120.868 118.700 0.157 0.000 2.255 159 N HA 0.079 4.823 4.740 0.008 0.000 0.253 159 N C 0.877 176.420 175.510 0.055 0.000 1.313 159 N CA 0.147 53.260 53.050 0.104 0.000 0.912 159 N CB 0.366 38.921 38.487 0.112 0.000 1.145 159 N HN 0.697 nan 8.380 nan 0.000 0.511 160 T N 0.630 115.203 114.554 0.033 0.000 3.010 160 T HA -0.018 4.337 4.350 0.008 0.000 0.252 160 T C 1.504 176.191 174.700 -0.022 0.000 1.047 160 T CA 0.733 62.835 62.100 0.003 0.000 1.140 160 T CB -0.025 68.842 68.868 -0.002 0.000 0.885 160 T HN 0.437 nan 8.240 nan 0.000 0.464 161 E N 2.081 122.280 120.200 -0.003 0.000 2.058 161 E HA -0.164 4.190 4.350 0.008 0.000 0.194 161 E C 1.803 178.378 176.600 -0.042 0.000 0.997 161 E CA 1.486 57.874 56.400 -0.020 0.000 0.801 161 E CB -0.218 29.509 29.700 0.045 0.000 0.746 161 E HN 0.733 nan 8.360 nan 0.000 0.450 162 N N -0.448 118.289 118.700 0.061 0.000 2.236 162 N HA 0.015 4.760 4.740 0.008 0.000 0.196 162 N C 1.333 176.825 175.510 -0.029 0.000 1.114 162 N CA -0.060 53.037 53.050 0.080 0.000 0.859 162 N CB 0.346 38.964 38.487 0.217 0.000 0.982 162 N HN 0.032 nan 8.380 nan 0.000 0.493 163 E N 0.743 120.925 120.200 -0.031 0.000 2.150 163 E HA -0.148 4.207 4.350 0.008 0.000 0.193 163 E C 0.629 177.164 176.600 -0.108 0.000 0.985 163 E CA 1.037 57.408 56.400 -0.050 0.000 0.814 163 E CB 0.165 29.849 29.700 -0.028 0.000 0.752 163 E HN 0.453 nan 8.360 nan 0.000 0.466 164 D N -0.026 120.271 120.400 -0.172 0.000 2.084 164 D HA -0.167 4.478 4.640 0.008 0.000 0.194 164 D C 1.839 177.961 176.300 -0.296 0.000 0.990 164 D CA 1.057 54.915 54.000 -0.237 0.000 0.826 164 D CB -0.513 40.096 40.800 -0.318 0.000 0.971 164 D HN 0.284 nan 8.370 nan 0.000 0.453 165 H N -0.039 118.821 119.070 -0.350 0.000 2.387 165 H HA -0.083 4.477 4.556 0.008 0.000 0.299 165 H C 2.235 177.227 175.328 -0.561 0.000 1.099 165 H CA 0.666 56.335 56.048 -0.633 0.000 1.315 165 H CB -0.387 28.581 29.762 -1.323 0.000 1.380 165 H HN 0.112 nan 8.280 nan 0.000 0.513 166 L N 0.793 121.856 121.223 -0.266 0.000 2.027 166 L HA -0.011 4.333 4.340 0.008 0.000 0.206 166 L C 2.563 179.426 176.870 -0.011 0.000 1.074 166 L CA 1.799 56.626 54.840 -0.020 0.000 0.745 166 L CB -0.806 41.266 42.059 0.022 0.000 0.898 166 L HN 0.151 nan 8.230 nan 0.000 0.433 167 A N -0.785 122.006 122.820 -0.048 0.000 1.969 167 A HA -0.222 4.102 4.320 0.008 0.000 0.218 167 A C 2.430 180.004 177.584 -0.017 0.000 1.169 167 A CA 1.756 53.776 52.037 -0.028 0.000 0.635 167 A CB -0.610 18.368 19.000 -0.038 0.000 0.810 167 A HN 0.484 nan 8.150 nan 0.000 0.445 168 K N -0.397 119.982 120.400 -0.036 0.000 2.026 168 K HA -0.217 4.108 4.320 0.008 0.000 0.208 168 K C 1.961 178.578 176.600 0.028 0.000 1.048 168 K CA 1.827 58.106 56.287 -0.012 0.000 0.929 168 K CB -0.141 32.342 32.500 -0.029 0.000 0.713 168 K HN 0.382 nan 8.250 nan 0.000 0.439 169 E N 0.852 121.084 120.200 0.054 0.000 2.110 169 E HA -0.090 4.265 4.350 0.008 0.000 0.193 169 E C 1.777 178.418 176.600 0.068 0.000 0.988 169 E CA 0.833 57.288 56.400 0.093 0.000 0.804 169 E CB -0.042 29.759 29.700 0.168 0.000 0.745 169 E HN 0.302 nan 8.360 nan 0.000 0.458 170 L N 0.461 121.714 121.223 0.051 0.000 2.551 170 L HA -0.072 4.272 4.340 0.008 0.000 0.228 170 L C 1.808 178.705 176.870 0.045 0.000 1.153 170 L CA 0.524 55.390 54.840 0.042 0.000 0.851 170 L CB -0.245 41.831 42.059 0.028 0.000 0.959 170 L HN 0.192 nan 8.230 nan 0.000 0.451 171 E N 0.162 120.388 120.200 0.044 0.000 2.118 171 E HA -0.218 4.136 4.350 0.008 0.000 0.195 171 E C 0.856 177.493 176.600 0.062 0.000 0.992 171 E CA 1.133 57.561 56.400 0.046 0.000 0.804 171 E CB 0.059 29.782 29.700 0.039 0.000 0.741 171 E HN 0.439 nan 8.360 nan 0.000 0.458 172 D N 0.390 120.830 120.400 0.067 0.000 2.323 172 D HA -0.031 4.613 4.640 0.008 0.000 0.239 172 D C 1.510 177.869 176.300 0.099 0.000 1.129 172 D CA 0.011 54.059 54.000 0.081 0.000 0.865 172 D CB 0.213 41.058 40.800 0.075 0.000 0.913 172 D HN 0.076 nan 8.370 nan 0.000 0.517 173 L N 1.207 122.489 121.223 0.098 0.000 2.021 173 L HA -0.209 4.135 4.340 0.008 0.000 0.215 173 L C 1.131 178.142 176.870 0.234 0.000 1.074 173 L CA 1.725 56.637 54.840 0.119 0.000 0.760 173 L CB -0.336 41.770 42.059 0.078 0.000 0.889 173 L HN -0.067 nan 8.230 nan 0.000 0.433 174 N N -0.319 118.518 118.700 0.230 0.000 2.370 174 N HA 0.061 4.806 4.740 0.008 0.000 0.198 174 N C -0.370 175.244 175.510 0.174 0.000 1.156 174 N CA 0.365 53.552 53.050 0.228 0.000 0.839 174 N CB 0.038 38.624 38.487 0.166 0.000 0.989 174 N HN 0.435 nan 8.380 nan 0.000 0.468 175 K N -0.739 119.768 120.400 0.180 0.000 2.207 175 K HA 0.147 4.471 4.320 0.008 0.000 0.255 175 K C 0.158 176.898 176.600 0.234 0.000 0.941 175 K CA -0.754 55.647 56.287 0.190 0.000 0.825 175 K CB 1.909 34.495 32.500 0.142 0.000 1.119 175 K HN 0.079 nan 8.250 nan 0.000 0.430 176 W N 2.410 123.741 121.300 0.051 0.000 2.421 176 W HA -0.078 4.586 4.660 0.007 0.000 0.270 176 W C 0.867 177.414 176.519 0.047 0.000 1.233 176 W CA 1.529 58.899 57.345 0.041 0.000 1.226 176 W CB 0.400 29.868 29.460 0.014 0.000 1.121 176 W HN 0.856 nan 8.180 nan 0.000 0.579 177 G N 0.728 109.631 108.800 0.173 0.000 2.985 177 G HA2 0.001 3.965 3.960 0.008 0.000 0.209 177 G HA3 0.001 3.965 3.960 0.008 0.000 0.209 177 G C 0.337 175.269 174.900 0.054 0.000 1.165 177 G CA -0.497 44.661 45.100 0.097 0.000 0.776 177 G HN 0.111 nan 8.290 nan 0.000 0.541 178 L N 1.102 122.348 121.223 0.038 0.000 2.559 178 L HA 0.158 4.502 4.340 0.008 0.000 0.274 178 L C -0.095 176.792 176.870 0.028 0.000 1.205 178 L CA -0.453 54.409 54.840 0.036 0.000 0.907 178 L CB 0.509 42.588 42.059 0.034 0.000 1.153 178 L HN -0.034 nan 8.230 nan 0.000 0.490 179 N N 4.641 123.373 118.700 0.052 0.000 2.408 179 N HA 0.022 4.766 4.740 0.008 0.000 0.257 179 N C 0.572 176.101 175.510 0.032 0.000 1.064 179 N CA -0.063 53.032 53.050 0.075 0.000 0.952 179 N CB 1.176 39.714 38.487 0.085 0.000 1.093 179 N HN 0.796 nan 8.380 nan 0.000 0.490 180 I N 4.285 124.833 120.570 -0.037 0.000 2.852 180 I HA 0.067 4.242 4.170 0.008 0.000 0.264 180 I C 1.142 177.114 176.117 -0.241 0.000 1.179 180 I CA 0.755 61.962 61.300 -0.154 0.000 1.480 180 I CB -0.092 37.794 38.000 -0.190 0.000 1.111 180 I HN 0.443 nan 8.210 nan 0.000 0.441 181 F N 0.829 120.679 119.950 -0.166 0.000 2.171 181 F HA -0.211 4.320 4.527 0.007 0.000 0.300 181 F C 2.267 177.925 175.800 -0.238 0.000 1.090 181 F CA 1.303 59.164 58.000 -0.231 0.000 1.293 181 F CB -1.099 37.724 39.000 -0.296 0.000 1.013 181 F HN 0.147 nan 8.300 nan 0.000 0.486 182 N N 0.373 119.059 118.700 -0.023 0.000 2.084 182 N HA -0.155 4.589 4.740 0.008 0.000 0.190 182 N C 2.254 177.586 175.510 -0.297 0.000 1.030 182 N CA 1.502 54.434 53.050 -0.197 0.000 0.849 182 N CB -1.062 37.425 38.487 -0.001 0.000 1.012 182 N HN 0.294 nan 8.380 nan 0.000 0.423 183 V N 0.709 120.587 119.914 -0.060 0.000 2.490 183 V HA -0.087 4.038 4.120 0.008 0.000 0.250 183 V C 2.042 178.100 176.094 -0.059 0.000 1.061 183 V CA 1.935 64.247 62.300 0.019 0.000 1.064 183 V CB -0.806 31.038 31.823 0.034 0.000 0.670 183 V HN 0.257 nan 8.190 nan 0.000 0.461 184 A N 0.752 123.499 122.820 -0.121 0.000 1.883 184 A HA -0.029 4.295 4.320 0.008 0.000 0.217 184 A C 2.444 179.946 177.584 -0.138 0.000 1.186 184 A CA 2.003 53.972 52.037 -0.112 0.000 0.624 184 A CB -1.640 17.284 19.000 -0.126 0.000 0.822 184 A HN 0.781 nan 8.150 nan 0.000 0.444 185 G N -2.095 106.541 108.800 -0.274 0.000 2.448 185 G HA2 -0.149 3.816 3.960 0.008 0.000 0.219 185 G HA3 -0.149 3.816 3.960 0.008 0.000 0.219 185 G C 1.260 175.999 174.900 -0.268 0.000 1.127 185 G CA 1.190 46.082 45.100 -0.347 0.000 0.766 185 G HN 0.575 nan 8.290 nan 0.000 0.552 186 Y N 0.839 121.128 120.300 -0.019 0.000 2.500 186 Y HA 0.172 4.726 4.550 0.008 0.000 0.270 186 Y C 2.388 178.313 175.900 0.041 0.000 1.134 186 Y CA 0.026 58.132 58.100 0.009 0.000 1.293 186 Y CB 0.152 38.627 38.460 0.025 0.000 1.063 186 Y HN 0.234 nan 8.280 nan 0.000 0.534 187 S N -1.382 114.404 115.700 0.144 0.000 2.561 187 S HA 0.127 4.602 4.470 0.008 0.000 0.245 187 S C -0.094 174.656 174.600 0.250 0.000 1.001 187 S CA -0.284 57.996 58.200 0.133 0.000 1.002 187 S CB -0.984 62.224 63.200 0.013 0.000 0.805 187 S HN 0.536 nan 8.310 nan 0.000 0.458 188 H N 1.994 121.096 119.070 0.053 0.000 2.839 188 H HA -0.149 4.412 4.556 0.008 0.000 0.298 188 H C 0.265 175.610 175.328 0.028 0.000 1.224 188 H CA 0.673 56.749 56.048 0.046 0.000 1.144 188 H CB -1.585 28.219 29.762 0.070 0.000 1.372 188 H HN 0.627 nan 8.280 nan 0.000 0.408 189 N N 0.021 118.758 118.700 0.063 0.000 2.735 189 N HA -0.176 4.569 4.740 0.008 0.000 0.248 189 N C -0.489 175.048 175.510 0.044 0.000 1.083 189 N CA 0.802 53.866 53.050 0.023 0.000 0.703 189 N CB -0.330 38.159 38.487 0.003 0.000 1.005 189 N HN 0.431 nan 8.380 nan 0.000 0.550 190 R N 0.051 120.600 120.500 0.081 0.000 3.220 190 R HA 0.272 4.617 4.340 0.008 0.000 0.324 190 R C -1.519 174.818 176.300 0.062 0.000 1.283 190 R CA -1.365 54.789 56.100 0.091 0.000 1.387 190 R CB 0.538 30.955 30.300 0.194 0.000 1.413 190 R HN 0.306 nan 8.270 nan 0.000 0.610 191 P HA -0.149 nan 4.420 nan 0.000 0.218 191 P C 1.344 178.626 177.300 -0.030 0.000 1.149 191 P CA 0.513 63.592 63.100 -0.035 0.000 0.817 191 P CB 0.442 32.088 31.700 -0.090 0.000 0.785 192 L N 0.199 121.388 121.223 -0.057 0.000 2.027 192 L HA -0.078 4.267 4.340 0.008 0.000 0.206 192 L C 2.201 179.087 176.870 0.026 0.000 1.074 192 L CA 2.349 57.151 54.840 -0.064 0.000 0.745 192 L CB -1.743 40.221 42.059 -0.158 0.000 0.898 192 L HN -0.099 nan 8.230 nan 0.000 0.433 193 T N -1.279 113.317 114.554 0.070 0.000 2.737 193 T HA -0.232 4.123 4.350 0.008 0.000 0.265 193 T C 2.050 176.942 174.700 0.320 0.000 1.038 193 T CA 1.457 63.651 62.100 0.157 0.000 1.144 193 T CB -0.951 68.007 68.868 0.150 0.000 0.866 193 T HN 0.617 nan 8.240 nan 0.000 0.434 194 C N 1.001 120.461 119.300 0.267 0.000 2.393 194 C HA -0.092 4.373 4.460 0.008 0.000 0.276 194 C C 2.554 177.622 174.990 0.130 0.000 1.215 194 C CA 0.557 59.623 59.018 0.080 0.000 1.743 194 C CB -1.343 26.330 27.740 -0.112 0.000 2.044 194 C HN 0.530 nan 8.230 nan 0.000 0.464 195 I N 0.457 121.085 120.570 0.096 0.000 2.315 195 I HA -0.133 4.042 4.170 0.008 0.000 0.248 195 I C 2.374 178.581 176.117 0.150 0.000 1.117 195 I CA 1.624 62.971 61.300 0.079 0.000 1.404 195 I CB -0.300 37.714 38.000 0.022 0.000 1.071 195 I HN 0.300 nan 8.210 nan 0.000 0.419 196 M N -1.396 118.344 119.600 0.234 0.000 2.200 196 M HA -0.203 4.282 4.480 0.008 0.000 0.265 196 M C 2.295 178.890 176.300 0.493 0.000 1.066 196 M CA 1.582 57.107 55.300 0.375 0.000 1.127 196 M CB -1.263 31.538 32.600 0.335 0.000 1.379 196 M HN 0.276 nan 8.290 nan 0.000 0.420 197 Y N 1.292 121.819 120.300 0.378 0.000 2.114 197 Y HA -0.196 4.359 4.550 0.008 0.000 0.284 197 Y C 2.497 178.480 175.900 0.139 0.000 1.143 197 Y CA 1.984 60.254 58.100 0.283 0.000 1.135 197 Y CB -0.645 38.031 38.460 0.360 0.000 0.980 197 Y HN 0.222 nan 8.280 nan 0.000 0.499 198 A N 0.352 123.277 122.820 0.176 0.000 1.884 198 A HA -0.264 4.061 4.320 0.008 0.000 0.219 198 A C 2.334 179.898 177.584 -0.033 0.000 1.197 198 A CA 2.450 54.506 52.037 0.032 0.000 0.637 198 A CB -1.341 17.684 19.000 0.042 0.000 0.827 198 A HN 0.559 nan 8.150 nan 0.000 0.450 199 I N -2.171 118.395 120.570 -0.007 0.000 2.179 199 I HA -0.244 3.930 4.170 0.008 0.000 0.242 199 I C 2.245 178.365 176.117 0.005 0.000 1.088 199 I CA 1.363 62.600 61.300 -0.105 0.000 1.357 199 I CB -0.328 37.628 38.000 -0.075 0.000 1.051 199 I HN 0.305 nan 8.210 nan 0.000 0.409 200 F N 0.797 120.656 119.950 -0.152 0.000 2.216 200 F HA -0.204 4.328 4.527 0.008 0.000 0.300 200 F C 2.577 178.226 175.800 -0.251 0.000 1.085 200 F CA 1.437 59.300 58.000 -0.228 0.000 1.326 200 F CB -0.405 38.278 39.000 -0.529 0.000 1.027 200 F HN 0.135 nan 8.300 nan 0.000 0.497 201 Q N -0.905 118.811 119.800 -0.139 0.000 2.250 201 Q HA -0.135 4.210 4.340 0.008 0.000 0.200 201 Q C 1.995 177.941 176.000 -0.090 0.000 0.941 201 Q CA 0.892 56.591 55.803 -0.173 0.000 0.872 201 Q CB -0.080 28.485 28.738 -0.288 0.000 0.965 201 Q HN 0.324 nan 8.270 nan 0.000 0.480 202 E N 1.586 121.750 120.200 -0.062 0.000 2.110 202 E HA -0.157 4.197 4.350 0.008 0.000 0.193 202 E C 1.345 177.954 176.600 0.015 0.000 0.988 202 E CA 1.276 57.672 56.400 -0.007 0.000 0.804 202 E CB 0.142 29.851 29.700 0.015 0.000 0.745 202 E HN 0.101 nan 8.360 nan 0.000 0.458 203 R N 0.011 120.506 120.500 -0.008 0.000 2.334 203 R HA 0.095 4.440 4.340 0.008 0.000 0.216 203 R C -0.074 176.200 176.300 -0.044 0.000 0.905 203 R CA 0.587 56.685 56.100 -0.004 0.000 1.064 203 R CB 0.278 30.573 30.300 -0.008 0.000 1.046 203 R HN 0.174 nan 8.270 nan 0.000 0.508 204 D N 0.519 120.884 120.400 -0.058 0.000 2.911 204 D HA -0.219 4.425 4.640 0.008 0.000 0.227 204 D C 0.729 176.989 176.300 -0.067 0.000 1.164 204 D CA 0.582 54.545 54.000 -0.061 0.000 0.782 204 D CB -0.760 40.010 40.800 -0.049 0.000 1.094 204 D HN 0.326 nan 8.370 nan 0.000 0.425 205 L N -0.197 120.966 121.223 -0.099 0.000 2.141 205 L HA -0.136 4.209 4.340 0.008 0.000 0.209 205 L C 2.669 179.605 176.870 0.111 0.000 1.094 205 L CA 0.835 55.637 54.840 -0.063 0.000 0.763 205 L CB -0.184 41.588 42.059 -0.479 0.000 0.908 205 L HN 0.198 nan 8.230 nan 0.000 0.437 206 L N -0.673 120.603 121.223 0.088 0.000 2.056 206 L HA -0.206 4.139 4.340 0.008 0.000 0.207 206 L C 2.626 179.542 176.870 0.076 0.000 1.078 206 L CA 1.287 56.197 54.840 0.117 0.000 0.749 206 L CB -0.547 41.524 42.059 0.020 0.000 0.901 206 L HN 0.181 nan 8.230 nan 0.000 0.433 207 K N -0.312 120.095 120.400 0.012 0.000 2.026 207 K HA -0.120 4.205 4.320 0.008 0.000 0.208 207 K C 2.147 178.713 176.600 -0.056 0.000 1.048 207 K CA 1.892 58.170 56.287 -0.015 0.000 0.929 207 K CB -0.419 32.061 32.500 -0.034 0.000 0.713 207 K HN 0.289 nan 8.250 nan 0.000 0.439 208 T N 1.115 115.592 114.554 -0.129 0.000 2.622 208 T HA -0.144 4.211 4.350 0.008 0.000 0.266 208 T C 1.398 175.863 174.700 -0.391 0.000 1.047 208 T CA 1.526 63.418 62.100 -0.348 0.000 1.159 208 T CB -0.299 68.217 68.868 -0.587 0.000 0.863 208 T HN 0.094 nan 8.240 nan 0.000 0.422 209 F N 1.272 121.246 119.950 0.040 0.000 2.692 209 F HA 0.368 4.900 4.527 0.008 0.000 0.303 209 F C 0.740 176.590 175.800 0.083 0.000 1.114 209 F CA -0.364 57.678 58.000 0.070 0.000 1.361 209 F CB -0.322 38.742 39.000 0.107 0.000 1.063 209 F HN -0.067 nan 8.300 nan 0.000 0.550 210 R N 0.588 121.183 120.500 0.157 0.000 3.336 210 R HA -0.198 4.147 4.340 0.008 0.000 0.260 210 R C -0.720 175.672 176.300 0.152 0.000 1.032 210 R CA 0.417 56.590 56.100 0.122 0.000 0.693 210 R CB -2.819 27.539 30.300 0.097 0.000 1.134 210 R HN 0.353 nan 8.270 nan 0.000 0.433 211 I N 0.813 121.491 120.570 0.179 0.000 2.312 211 I HA 0.082 4.256 4.170 0.008 0.000 0.290 211 I C 1.156 177.368 176.117 0.160 0.000 1.008 211 I CA -0.370 61.041 61.300 0.184 0.000 1.226 211 I CB 1.714 39.865 38.000 0.251 0.000 1.371 211 I HN 0.118 nan 8.210 nan 0.000 0.468 212 S N 4.039 119.830 115.700 0.152 0.000 2.546 212 S HA -0.012 4.462 4.470 0.008 0.000 0.290 212 S C 1.495 176.220 174.600 0.207 0.000 1.290 212 S CA -0.002 58.295 58.200 0.161 0.000 1.069 212 S CB 0.768 64.070 63.200 0.169 0.000 0.846 212 S HN 0.782 nan 8.310 nan 0.000 0.495 213 S N 3.297 119.119 115.700 0.203 0.000 2.402 213 S HA -0.158 4.317 4.470 0.008 0.000 0.229 213 S C 1.482 176.233 174.600 0.251 0.000 1.021 213 S CA 1.254 59.626 58.200 0.288 0.000 0.974 213 S CB -0.637 62.746 63.200 0.305 0.000 0.800 213 S HN 0.875 nan 8.310 nan 0.000 0.484 214 D N 2.072 122.568 120.400 0.161 0.000 2.087 214 D HA -0.121 4.524 4.640 0.008 0.000 0.192 214 D C 1.952 178.336 176.300 0.141 0.000 0.993 214 D CA 2.285 56.338 54.000 0.088 0.000 0.828 214 D CB -0.995 39.820 40.800 0.025 0.000 0.968 214 D HN 0.415 nan 8.370 nan 0.000 0.448 215 T N -0.137 114.560 114.554 0.239 0.000 2.665 215 T HA -0.195 4.160 4.350 0.008 0.000 0.268 215 T C 1.754 176.556 174.700 0.171 0.000 1.035 215 T CA 1.456 63.700 62.100 0.239 0.000 1.151 215 T CB -0.783 68.188 68.868 0.171 0.000 0.862 215 T HN 0.238 nan 8.240 nan 0.000 0.438 216 F N 1.512 121.497 119.950 0.058 0.000 2.046 216 F HA -0.080 4.452 4.527 0.008 0.000 0.297 216 F C 2.091 177.914 175.800 0.038 0.000 1.123 216 F CA 1.177 59.190 58.000 0.022 0.000 1.199 216 F CB -0.462 38.555 39.000 0.028 0.000 0.972 216 F HN 0.068 nan 8.300 nan 0.000 0.474 217 I N -0.408 120.241 120.570 0.132 0.000 2.208 217 I HA -0.339 3.835 4.170 0.008 0.000 0.245 217 I C 2.231 178.247 176.117 -0.168 0.000 1.097 217 I CA 1.748 62.990 61.300 -0.096 0.000 1.363 217 I CB -0.913 36.978 38.000 -0.181 0.000 1.051 217 I HN 0.200 nan 8.210 nan 0.000 0.413 218 T N 0.069 114.578 114.554 -0.076 0.000 2.652 218 T HA -0.288 4.066 4.350 0.008 0.000 0.267 218 T C 1.788 176.446 174.700 -0.071 0.000 1.039 218 T CA 1.908 63.972 62.100 -0.060 0.000 1.153 218 T CB -0.591 68.293 68.868 0.027 0.000 0.863 218 T HN 0.382 nan 8.240 nan 0.000 0.428 219 Y N 1.358 121.559 120.300 -0.165 0.000 2.128 219 Y HA -0.178 4.376 4.550 0.008 0.000 0.284 219 Y C 2.341 178.096 175.900 -0.242 0.000 1.154 219 Y CA 1.367 59.350 58.100 -0.196 0.000 1.149 219 Y CB -0.328 37.985 38.460 -0.244 0.000 0.976 219 Y HN 0.020 nan 8.280 nan 0.000 0.505 220 M N -0.470 118.911 119.600 -0.364 0.000 2.117 220 M HA -0.236 4.249 4.480 0.008 0.000 0.262 220 M C 2.056 178.173 176.300 -0.306 0.000 1.065 220 M CA 1.516 56.566 55.300 -0.416 0.000 1.114 220 M CB -0.940 31.373 32.600 -0.478 0.000 1.361 220 M HN 0.428 nan 8.290 nan 0.000 0.408 221 M N -0.825 118.623 119.600 -0.254 0.000 2.175 221 M HA -0.127 4.357 4.480 0.008 0.000 0.264 221 M C 2.055 178.263 176.300 -0.153 0.000 1.063 221 M CA 1.507 56.696 55.300 -0.186 0.000 1.119 221 M CB -1.545 30.937 32.600 -0.195 0.000 1.377 221 M HN 0.257 nan 8.290 nan 0.000 0.415 222 T N 1.646 116.086 114.554 -0.189 0.000 2.674 222 T HA -0.134 4.220 4.350 0.008 0.000 0.265 222 T C 1.860 176.506 174.700 -0.089 0.000 1.039 222 T CA 1.273 63.301 62.100 -0.119 0.000 1.150 222 T CB -0.488 68.296 68.868 -0.140 0.000 0.864 222 T HN 0.254 nan 8.240 nan 0.000 0.427 223 L N 1.508 122.517 121.223 -0.356 0.000 1.990 223 L HA -0.136 4.209 4.340 0.008 0.000 0.213 223 L C 2.466 179.346 176.870 0.017 0.000 1.072 223 L CA 2.185 56.846 54.840 -0.298 0.000 0.755 223 L CB -0.682 41.042 42.059 -0.557 0.000 0.889 223 L HN 0.310 nan 8.230 nan 0.000 0.432 224 E N -1.136 119.068 120.200 0.007 0.000 2.160 224 E HA -0.280 4.075 4.350 0.008 0.000 0.195 224 E C 1.695 178.387 176.600 0.154 0.000 0.991 224 E CA 1.396 57.867 56.400 0.119 0.000 0.810 224 E CB -0.134 29.562 29.700 -0.007 0.000 0.742 224 E HN 0.568 nan 8.360 nan 0.000 0.466 225 D N -0.844 119.588 120.400 0.053 0.000 2.269 225 D HA -0.084 4.561 4.640 0.008 0.000 0.208 225 D C 0.859 177.108 176.300 -0.084 0.000 0.963 225 D CA 0.748 54.734 54.000 -0.024 0.000 0.864 225 D CB -0.002 40.739 40.800 -0.098 0.000 0.936 225 D HN 0.334 nan 8.370 nan 0.000 0.505 226 H N -1.796 117.278 119.070 0.006 0.000 2.547 226 H HA 0.115 4.675 4.556 0.008 0.000 0.266 226 H C -0.283 175.055 175.328 0.018 0.000 0.988 226 H CA 0.051 56.091 56.048 -0.013 0.000 1.147 226 H CB -0.068 29.644 29.762 -0.083 0.000 1.365 226 H HN 0.112 nan 8.280 nan 0.000 0.589 227 Y N 0.590 120.980 120.300 0.150 0.000 2.309 227 Y HA 0.081 4.635 4.550 0.008 0.000 0.327 227 Y C 0.608 176.649 175.900 0.236 0.000 1.172 227 Y CA -0.274 57.936 58.100 0.184 0.000 1.280 227 Y CB 0.540 39.044 38.460 0.074 0.000 1.234 227 Y HN 0.254 nan 8.280 nan 0.000 0.512 228 H N 1.943 121.130 119.070 0.194 0.000 2.911 228 H HA 0.061 4.621 4.556 0.008 0.000 0.273 228 H C 0.870 176.268 175.328 0.116 0.000 1.157 228 H CA 0.088 56.210 56.048 0.124 0.000 1.402 228 H CB 0.938 30.773 29.762 0.121 0.000 1.463 228 H HN 0.818 nan 8.280 nan 0.000 0.475 229 S N 1.912 117.709 115.700 0.162 0.000 2.447 229 S HA -0.184 4.291 4.470 0.008 0.000 0.233 229 S C 1.405 176.060 174.600 0.092 0.000 1.006 229 S CA 1.090 59.352 58.200 0.103 0.000 0.957 229 S CB 0.033 63.265 63.200 0.054 0.000 0.773 229 S HN 0.765 nan 8.310 nan 0.000 0.507 230 D N 1.009 121.471 120.400 0.103 0.000 2.349 230 D HA 0.019 4.663 4.640 0.008 0.000 0.224 230 D C 0.214 176.582 176.300 0.113 0.000 1.029 230 D CA 0.043 54.097 54.000 0.089 0.000 0.879 230 D CB -0.163 40.681 40.800 0.074 0.000 0.906 230 D HN 0.318 nan 8.370 nan 0.000 0.528 231 V N 1.355 121.358 119.914 0.150 0.000 2.432 231 V HA 0.342 4.467 4.120 0.008 0.000 0.275 231 V C 1.530 177.695 176.094 0.118 0.000 1.043 231 V CA -0.163 62.222 62.300 0.141 0.000 0.925 231 V CB 1.207 33.131 31.823 0.168 0.000 0.985 231 V HN 0.193 nan 8.190 nan 0.000 0.466 232 A N 4.321 127.209 122.820 0.113 0.000 1.858 232 A HA -0.187 4.137 4.320 0.008 0.000 0.216 232 A C 1.826 179.497 177.584 0.146 0.000 1.190 232 A CA 2.083 54.192 52.037 0.119 0.000 0.617 232 A CB -0.444 18.631 19.000 0.123 0.000 0.827 232 A HN 0.929 nan 8.150 nan 0.000 0.443 233 Y N -0.941 119.341 120.300 -0.031 0.000 2.351 233 Y HA 0.180 4.735 4.550 0.008 0.000 0.291 233 Y C 1.072 176.846 175.900 -0.211 0.000 1.153 233 Y CA 0.794 58.818 58.100 -0.127 0.000 1.193 233 Y CB 0.044 38.309 38.460 -0.324 0.000 1.187 233 Y HN 0.389 nan 8.280 nan 0.000 0.524 234 H N 1.960 121.015 119.070 -0.024 0.000 3.319 234 H HA 0.145 4.705 4.556 0.008 0.000 0.213 234 H C -0.738 174.605 175.328 0.024 0.000 1.782 234 H CA -0.134 55.812 56.048 -0.170 0.000 1.339 234 H CB -1.030 28.379 29.762 -0.588 0.000 1.651 234 H HN 0.398 nan 8.280 nan 0.000 0.622 235 N N -1.854 116.903 118.700 0.095 0.000 2.890 235 N HA 0.088 4.832 4.740 0.008 0.000 0.317 235 N C 1.152 176.561 175.510 -0.168 0.000 1.355 235 N CA -0.360 52.771 53.050 0.135 0.000 0.803 235 N CB 0.485 39.030 38.487 0.096 0.000 1.465 235 N HN 0.044 nan 8.380 nan 0.000 0.591 236 S N -0.687 114.827 115.700 -0.310 0.000 2.402 236 S HA -0.204 4.271 4.470 0.008 0.000 0.233 236 S C 1.646 176.002 174.600 -0.407 0.000 1.030 236 S CA 0.883 58.690 58.200 -0.654 0.000 1.003 236 S CB -0.738 62.252 63.200 -0.351 0.000 0.813 236 S HN 0.492 nan 8.310 nan 0.000 0.477 237 L N 1.512 122.603 121.223 -0.220 0.000 2.012 237 L HA -0.155 4.190 4.340 0.008 0.000 0.210 237 L C 2.667 179.467 176.870 -0.118 0.000 1.073 237 L CA 2.414 57.162 54.840 -0.153 0.000 0.748 237 L CB -0.732 41.257 42.059 -0.117 0.000 0.891 237 L HN 0.550 nan 8.230 nan 0.000 0.431 238 H N -0.872 118.038 119.070 -0.267 0.000 2.387 238 H HA -0.107 4.453 4.556 0.008 0.000 0.299 238 H C 1.969 177.118 175.328 -0.300 0.000 1.090 238 H CA 1.673 57.446 56.048 -0.459 0.000 1.332 238 H CB -0.091 29.252 29.762 -0.698 0.000 1.386 238 H HN 0.406 nan 8.280 nan 0.000 0.516 239 A N 0.926 123.500 122.820 -0.410 0.000 1.898 239 A HA 0.030 4.354 4.320 0.008 0.000 0.216 239 A C 2.653 180.078 177.584 -0.265 0.000 1.181 239 A CA 1.452 53.297 52.037 -0.321 0.000 0.620 239 A CB -1.331 17.412 19.000 -0.428 0.000 0.819 239 A HN 0.628 nan 8.150 nan 0.000 0.442 240 A N 0.255 122.918 122.820 -0.262 0.000 1.892 240 A HA -0.267 4.058 4.320 0.008 0.000 0.218 240 A C 1.858 179.340 177.584 -0.169 0.000 1.188 240 A CA 2.398 54.332 52.037 -0.171 0.000 0.631 240 A CB -0.793 18.117 19.000 -0.151 0.000 0.822 240 A HN 0.561 nan 8.150 nan 0.000 0.447 241 D N -0.546 119.718 120.400 -0.227 0.000 2.084 241 D HA -0.128 4.517 4.640 0.008 0.000 0.194 241 D C 1.823 177.945 176.300 -0.296 0.000 0.990 241 D CA 1.733 55.587 54.000 -0.244 0.000 0.826 241 D CB -0.218 40.398 40.800 -0.307 0.000 0.971 241 D HN 0.141 nan 8.370 nan 0.000 0.453 242 V N 0.830 120.509 119.914 -0.391 0.000 2.332 242 V HA -0.232 3.893 4.120 0.008 0.000 0.248 242 V C 2.592 178.566 176.094 -0.199 0.000 1.055 242 V CA 1.859 63.952 62.300 -0.344 0.000 1.038 242 V CB -1.050 30.478 31.823 -0.492 0.000 0.651 242 V HN 0.358 nan 8.190 nan 0.000 0.450 243 A N -0.825 121.911 122.820 -0.139 0.000 1.877 243 A HA -0.268 4.057 4.320 0.008 0.000 0.216 243 A C 2.280 179.880 177.584 0.028 0.000 1.186 243 A CA 1.930 53.951 52.037 -0.027 0.000 0.620 243 A CB -0.557 18.451 19.000 0.013 0.000 0.822 243 A HN 0.499 nan 8.150 nan 0.000 0.443 244 Q N 0.167 119.962 119.800 -0.009 0.000 2.079 244 Q HA -0.116 4.229 4.340 0.008 0.000 0.200 244 Q C 2.226 178.267 176.000 0.069 0.000 0.974 244 Q CA 1.915 57.745 55.803 0.045 0.000 0.840 244 Q CB -0.272 28.459 28.738 -0.011 0.000 0.898 244 Q HN 0.579 nan 8.270 nan 0.000 0.430 245 S N 0.080 115.735 115.700 -0.075 0.000 2.399 245 S HA -0.097 4.377 4.470 0.008 0.000 0.231 245 S C 1.935 176.628 174.600 0.155 0.000 1.022 245 S CA 1.540 59.674 58.200 -0.109 0.000 0.983 245 S CB -0.267 62.738 63.200 -0.325 0.000 0.803 245 S HN 0.463 nan 8.310 nan 0.000 0.480 246 T N 0.730 115.331 114.554 0.079 0.000 2.701 246 T HA -0.130 4.225 4.350 0.008 0.000 0.263 246 T C 1.694 176.483 174.700 0.148 0.000 1.040 246 T CA 1.697 63.846 62.100 0.082 0.000 1.147 246 T CB -0.541 68.335 68.868 0.013 0.000 0.865 246 T HN 0.615 nan 8.240 nan 0.000 0.426 247 H N 1.310 120.429 119.070 0.081 0.000 2.325 247 H HA -0.119 4.441 4.556 0.008 0.000 0.293 247 H C 1.955 177.369 175.328 0.144 0.000 1.106 247 H CA 2.047 58.153 56.048 0.098 0.000 1.247 247 H CB -0.757 29.058 29.762 0.088 0.000 1.359 247 H HN 0.144 nan 8.280 nan 0.000 0.488 248 V N 0.691 120.643 119.914 0.063 0.000 2.295 248 V HA -0.252 3.872 4.120 0.008 0.000 0.246 248 V C 2.817 179.000 176.094 0.147 0.000 1.049 248 V CA 1.936 64.296 62.300 0.099 0.000 1.024 248 V CB -0.687 31.384 31.823 0.414 0.000 0.648 248 V HN 0.426 nan 8.190 nan 0.000 0.447 249 L N -0.733 120.635 121.223 0.243 0.000 2.191 249 L HA -0.147 4.198 4.340 0.008 0.000 0.212 249 L C 2.418 179.420 176.870 0.219 0.000 1.103 249 L CA 0.693 55.675 54.840 0.237 0.000 0.769 249 L CB -0.516 41.654 42.059 0.186 0.000 0.908 249 L HN 0.300 nan 8.230 nan 0.000 0.438 250 L N -0.638 120.665 121.223 0.133 0.000 2.131 250 L HA -0.163 4.182 4.340 0.008 0.000 0.210 250 L C 2.316 179.270 176.870 0.140 0.000 1.092 250 L CA 1.576 56.500 54.840 0.139 0.000 0.759 250 L CB -1.031 41.074 42.059 0.075 0.000 0.903 250 L HN 0.173 nan 8.230 nan 0.000 0.435 251 S N -1.225 114.510 115.700 0.058 0.000 2.575 251 S HA 0.029 4.503 4.470 0.008 0.000 0.215 251 S C 0.720 175.356 174.600 0.059 0.000 0.966 251 S CA -0.143 58.078 58.200 0.034 0.000 0.911 251 S CB -0.120 63.054 63.200 -0.043 0.000 0.780 251 S HN 0.416 nan 8.310 nan 0.000 0.514 252 T N 4.348 118.964 114.554 0.103 0.000 2.849 252 T HA 0.005 4.359 4.350 0.008 0.000 0.289 252 T C -1.613 173.110 174.700 0.038 0.000 1.010 252 T CA -0.582 61.567 62.100 0.083 0.000 1.161 252 T CB 0.496 69.444 68.868 0.134 0.000 0.989 252 T HN 0.119 nan 8.240 nan 0.000 0.523 253 P HA -0.129 nan 4.420 nan 0.000 0.216 253 P C 1.310 178.589 177.300 -0.035 0.000 1.150 253 P CA 0.966 64.059 63.100 -0.011 0.000 0.843 253 P CB 0.023 31.713 31.700 -0.016 0.000 0.787 254 A N -1.547 121.240 122.820 -0.054 0.000 2.239 254 A HA -0.008 4.317 4.320 0.008 0.000 0.209 254 A C 1.584 179.104 177.584 -0.106 0.000 1.171 254 A CA 0.904 52.887 52.037 -0.091 0.000 0.768 254 A CB -1.093 17.831 19.000 -0.127 0.000 0.790 254 A HN 0.193 nan 8.150 nan 0.000 0.478 255 L N -0.631 120.553 121.223 -0.066 0.000 3.168 255 L HA 0.189 4.534 4.340 0.008 0.000 0.277 255 L C -0.369 176.460 176.870 -0.069 0.000 1.245 255 L CA -0.470 54.318 54.840 -0.086 0.000 1.035 255 L CB 0.226 42.330 42.059 0.075 0.000 1.399 255 L HN 0.092 nan 8.230 nan 0.000 0.580 256 D N 1.758 122.127 120.400 -0.052 0.000 2.412 256 D HA 0.260 4.905 4.640 0.008 0.000 0.257 256 D C 1.175 177.440 176.300 -0.057 0.000 1.217 256 D CA 0.963 54.944 54.000 -0.031 0.000 0.897 256 D CB 0.834 41.619 40.800 -0.026 0.000 1.132 256 D HN 0.321 nan 8.370 nan 0.000 0.493 257 A N 2.718 125.521 122.820 -0.029 0.000 2.826 257 A HA -0.213 4.112 4.320 0.008 0.000 0.274 257 A C 1.476 179.000 177.584 -0.100 0.000 1.443 257 A CA 1.064 53.082 52.037 -0.033 0.000 0.833 257 A CB -1.871 17.114 19.000 -0.024 0.000 1.023 257 A HN 0.456 nan 8.150 nan 0.000 0.600 258 V N -2.085 117.689 119.914 -0.233 0.000 2.878 258 V HA 0.138 4.263 4.120 0.008 0.000 0.250 258 V C 0.966 176.804 176.094 -0.428 0.000 1.075 258 V CA 1.434 63.481 62.300 -0.422 0.000 1.096 258 V CB -0.423 30.975 31.823 -0.708 0.000 0.724 258 V HN 0.544 nan 8.190 nan 0.000 0.467 259 F N 1.022 120.987 119.950 0.024 0.000 2.422 259 F HA 0.512 5.043 4.527 0.008 0.000 0.333 259 F C 1.063 176.891 175.800 0.047 0.000 1.095 259 F CA -1.173 56.849 58.000 0.037 0.000 1.038 259 F CB 0.770 39.796 39.000 0.044 0.000 1.156 259 F HN -0.066 nan 8.300 nan 0.000 0.483 260 T N -1.978 112.728 114.554 0.252 0.000 2.748 260 T HA 0.039 4.393 4.350 0.008 0.000 0.304 260 T C 0.910 175.733 174.700 0.205 0.000 1.041 260 T CA -0.572 61.638 62.100 0.184 0.000 1.033 260 T CB 0.642 69.610 68.868 0.167 0.000 0.995 260 T HN 0.573 nan 8.240 nan 0.000 0.536 261 D N -0.013 120.509 120.400 0.203 0.000 2.144 261 D HA -0.087 4.558 4.640 0.008 0.000 0.199 261 D C 1.952 178.489 176.300 0.395 0.000 0.984 261 D CA 0.798 54.966 54.000 0.280 0.000 0.834 261 D CB -0.131 40.787 40.800 0.197 0.000 0.955 261 D HN 0.392 nan 8.370 nan 0.000 0.465 262 L N 1.421 122.873 121.223 0.383 0.000 2.093 262 L HA -0.141 4.204 4.340 0.008 0.000 0.208 262 L C 2.019 178.893 176.870 0.007 0.000 1.085 262 L CA 1.631 56.530 54.840 0.099 0.000 0.755 262 L CB -0.247 41.874 42.059 0.103 0.000 0.904 262 L HN -0.073 nan 8.230 nan 0.000 0.435 263 E N -0.646 119.606 120.200 0.086 0.000 2.106 263 E HA -0.191 4.164 4.350 0.008 0.000 0.192 263 E C 2.251 178.831 176.600 -0.034 0.000 0.984 263 E CA 1.362 57.785 56.400 0.038 0.000 0.806 263 E CB -0.136 29.630 29.700 0.111 0.000 0.750 263 E HN 0.531 nan 8.360 nan 0.000 0.458 264 I N 0.774 121.359 120.570 0.025 0.000 2.202 264 I HA -0.255 3.920 4.170 0.008 0.000 0.242 264 I C 2.407 178.521 176.117 -0.005 0.000 1.091 264 I CA 0.523 61.828 61.300 0.008 0.000 1.368 264 I CB -0.150 37.895 38.000 0.075 0.000 1.058 264 I HN 0.129 nan 8.210 nan 0.000 0.410 265 L N 1.226 122.433 121.223 -0.026 0.000 1.990 265 L HA -0.255 4.089 4.340 0.008 0.000 0.213 265 L C 2.570 179.467 176.870 0.045 0.000 1.072 265 L CA 2.386 57.178 54.840 -0.079 0.000 0.755 265 L CB -0.897 40.962 42.059 -0.334 0.000 0.889 265 L HN 0.233 nan 8.230 nan 0.000 0.432 266 A N -0.507 122.308 122.820 -0.009 0.000 1.865 266 A HA -0.170 4.155 4.320 0.008 0.000 0.217 266 A C 2.467 180.136 177.584 0.142 0.000 1.191 266 A CA 2.361 54.439 52.037 0.068 0.000 0.623 266 A CB -1.418 17.590 19.000 0.014 0.000 0.826 266 A HN 0.650 nan 8.150 nan 0.000 0.444 267 A N -0.417 122.431 122.820 0.046 0.000 1.940 267 A HA -0.105 4.219 4.320 0.008 0.000 0.219 267 A C 2.117 179.749 177.584 0.080 0.000 1.176 267 A CA 1.702 53.750 52.037 0.018 0.000 0.631 267 A CB -0.600 18.346 19.000 -0.089 0.000 0.814 267 A HN 0.525 nan 8.150 nan 0.000 0.446 268 I N -2.367 118.286 120.570 0.138 0.000 2.406 268 I HA -0.118 4.057 4.170 0.008 0.000 0.249 268 I C 2.249 178.553 176.117 0.312 0.000 1.122 268 I CA 0.931 62.355 61.300 0.207 0.000 1.431 268 I CB -0.255 37.881 38.000 0.226 0.000 1.087 268 I HN 0.411 nan 8.210 nan 0.000 0.424 269 F N 1.987 122.076 119.950 0.232 0.000 2.102 269 F HA -0.234 4.298 4.527 0.008 0.000 0.298 269 F C 2.489 178.383 175.800 0.156 0.000 1.105 269 F CA 1.492 59.638 58.000 0.244 0.000 1.239 269 F CB -0.365 38.802 39.000 0.278 0.000 0.991 269 F HN 0.006 nan 8.300 nan 0.000 0.474 270 A N 0.432 123.368 122.820 0.193 0.000 1.908 270 A HA -0.101 4.223 4.320 0.008 0.000 0.218 270 A C 2.421 180.020 177.584 0.025 0.000 1.181 270 A CA 1.951 54.038 52.037 0.083 0.000 0.627 270 A CB -1.617 17.465 19.000 0.138 0.000 0.818 270 A HN 0.523 nan 8.150 nan 0.000 0.445 271 A N -0.184 122.640 122.820 0.006 0.000 1.902 271 A HA 0.143 4.467 4.320 0.008 0.000 0.217 271 A C 2.491 180.110 177.584 0.057 0.000 1.181 271 A CA 2.122 54.116 52.037 -0.071 0.000 0.623 271 A CB -1.000 17.945 19.000 -0.092 0.000 0.818 271 A HN 1.112 nan 8.150 nan 0.000 0.443 272 A N 0.239 123.074 122.820 0.024 0.000 1.972 272 A HA -0.017 4.308 4.320 0.008 0.000 0.219 272 A C 1.970 179.572 177.584 0.030 0.000 1.169 272 A CA 1.504 53.546 52.037 0.008 0.000 0.635 272 A CB -0.675 18.318 19.000 -0.011 0.000 0.810 272 A HN 1.074 nan 8.150 nan 0.000 0.446 273 I N -3.601 116.918 120.570 -0.085 0.000 3.956 273 I HA 0.118 4.293 4.170 0.008 0.000 0.333 273 I C 1.766 177.863 176.117 -0.033 0.000 1.302 273 I CA 0.487 61.717 61.300 -0.117 0.000 1.122 273 I CB -0.373 37.392 38.000 -0.392 0.000 1.013 273 I HN 0.427 nan 8.210 nan 0.000 0.405 274 H N 0.135 119.175 119.070 -0.051 0.000 2.545 274 H HA -0.000 4.560 4.556 0.008 0.000 0.282 274 H C -0.010 175.158 175.328 -0.268 0.000 1.020 274 H CA 1.025 57.047 56.048 -0.045 0.000 1.243 274 H CB -0.131 29.639 29.762 0.013 0.000 1.377 274 H HN 0.393 nan 8.280 nan 0.000 0.581 275 D N 0.740 120.644 120.400 -0.828 0.000 2.562 275 D HA 0.101 4.746 4.640 0.008 0.000 0.246 275 D C -0.074 175.755 176.300 -0.784 0.000 1.347 275 D CA -0.274 53.045 54.000 -1.134 0.000 0.800 275 D CB 0.949 41.459 40.800 -0.483 0.000 1.111 275 D HN 0.114 nan 8.370 nan 0.000 0.508 276 V N 1.363 120.804 119.914 -0.788 0.000 2.788 276 V HA 0.009 4.133 4.120 0.008 0.000 0.307 276 V C 0.784 176.681 176.094 -0.328 0.000 1.069 276 V CA 0.905 62.554 62.300 -1.084 0.000 1.173 276 V CB 0.838 32.226 31.823 -0.725 0.000 0.925 276 V HN 0.333 nan 8.190 nan 0.000 0.492 277 D N 2.566 122.803 120.400 -0.272 0.000 3.041 277 D HA -0.213 4.432 4.640 0.008 0.000 0.220 277 D C 0.208 176.472 176.300 -0.060 0.000 1.157 277 D CA 1.296 55.332 54.000 0.061 0.000 0.876 277 D CB -1.526 39.395 40.800 0.200 0.000 1.107 277 D HN 0.882 nan 8.370 nan 0.000 0.422 278 H N 0.122 119.080 119.070 -0.186 0.000 3.004 278 H HA 0.130 4.690 4.556 0.008 0.000 0.316 278 H C -1.532 173.521 175.328 -0.458 0.000 1.014 278 H CA -0.348 55.623 56.048 -0.128 0.000 1.454 278 H CB 1.198 30.923 29.762 -0.062 0.000 1.472 278 H HN 0.114 nan 8.280 nan 0.000 0.571 279 P HA 0.087 nan 4.420 nan 0.000 0.249 279 P C 0.566 177.917 177.300 0.085 0.000 1.229 279 P CA 0.945 63.986 63.100 -0.099 0.000 0.788 279 P CB 0.364 32.031 31.700 -0.055 0.000 1.072 280 G N 0.074 109.093 108.800 0.366 0.000 2.176 280 G HA2 -0.139 3.826 3.960 0.008 0.000 0.252 280 G HA3 -0.139 3.826 3.960 0.008 0.000 0.252 280 G C 0.012 174.953 174.900 0.068 0.000 1.024 280 G CA 0.173 45.399 45.100 0.210 0.000 0.755 280 G HN 0.570 nan 8.290 nan 0.000 0.507 281 V N -2.941 117.002 119.914 0.047 0.000 3.078 281 V HA 0.952 5.076 4.120 0.008 0.000 0.311 281 V C 0.500 176.571 176.094 -0.038 0.000 1.138 281 V CA -0.219 61.976 62.300 -0.174 0.000 1.007 281 V CB 1.566 33.033 31.823 -0.593 0.000 1.045 281 V HN 1.461 nan 8.190 nan 0.000 0.432 282 S N 1.543 117.220 115.700 -0.038 0.000 2.593 282 S HA 0.253 4.728 4.470 0.008 0.000 0.269 282 S C 0.802 175.426 174.600 0.041 0.000 1.334 282 S CA -0.051 58.164 58.200 0.025 0.000 1.015 282 S CB 0.510 63.722 63.200 0.020 0.000 0.912 282 S HN 0.826 nan 8.310 nan 0.000 0.541 283 N N 1.024 119.726 118.700 0.005 0.000 2.137 283 N HA -0.172 4.573 4.740 0.008 0.000 0.190 283 N C 1.681 177.206 175.510 0.026 0.000 1.017 283 N CA 1.564 54.610 53.050 -0.006 0.000 0.859 283 N CB -0.697 37.774 38.487 -0.027 0.000 1.002 283 N HN 0.760 nan 8.380 nan 0.000 0.428 284 Q N 0.132 119.955 119.800 0.038 0.000 2.084 284 Q HA -0.032 4.313 4.340 0.008 0.000 0.202 284 Q C 1.824 177.870 176.000 0.076 0.000 0.978 284 Q CA 1.077 56.905 55.803 0.042 0.000 0.844 284 Q CB -0.581 28.184 28.738 0.046 0.000 0.898 284 Q HN 0.407 nan 8.270 nan 0.000 0.426 285 F N -0.129 119.802 119.950 -0.032 0.000 2.102 285 F HA -0.133 4.399 4.527 0.008 0.000 0.298 285 F C 1.555 177.337 175.800 -0.031 0.000 1.105 285 F CA 1.308 59.290 58.000 -0.029 0.000 1.239 285 F CB -0.166 38.809 39.000 -0.042 0.000 0.991 285 F HN 0.090 nan 8.300 nan 0.000 0.474 286 L N -0.210 121.135 121.223 0.203 0.000 2.191 286 L HA -0.217 4.127 4.340 0.008 0.000 0.212 286 L C 2.343 179.192 176.870 -0.035 0.000 1.103 286 L CA 1.103 55.989 54.840 0.076 0.000 0.769 286 L CB -0.592 41.505 42.059 0.063 0.000 0.908 286 L HN 0.246 nan 8.230 nan 0.000 0.438 287 I N -0.364 120.184 120.570 -0.037 0.000 2.277 287 I HA -0.211 3.964 4.170 0.008 0.000 0.243 287 I C 2.042 178.107 176.117 -0.086 0.000 1.094 287 I CA 0.887 62.158 61.300 -0.049 0.000 1.393 287 I CB -0.277 37.704 38.000 -0.030 0.000 1.078 287 I HN 0.279 nan 8.210 nan 0.000 0.417 288 N N 0.378 119.006 118.700 -0.119 0.000 2.453 288 N HA -0.115 4.629 4.740 0.008 0.000 0.183 288 N C 1.589 176.982 175.510 -0.196 0.000 1.041 288 N CA 1.792 54.758 53.050 -0.140 0.000 0.900 288 N CB -0.333 38.070 38.487 -0.140 0.000 0.961 288 N HN 0.474 nan 8.380 nan 0.000 0.443 289 T N -2.742 111.653 114.554 -0.264 0.000 3.069 289 T HA 0.130 4.485 4.350 0.008 0.000 0.252 289 T C 0.330 174.947 174.700 -0.139 0.000 1.053 289 T CA -0.383 61.566 62.100 -0.251 0.000 0.964 289 T CB 0.142 68.776 68.868 -0.390 0.000 1.005 289 T HN -0.062 nan 8.240 nan 0.000 0.532 290 N N 1.540 120.177 118.700 -0.106 0.000 2.735 290 N HA -0.152 4.593 4.740 0.008 0.000 0.248 290 N C 0.063 175.538 175.510 -0.058 0.000 1.083 290 N CA 0.978 53.986 53.050 -0.069 0.000 0.703 290 N CB -2.006 36.446 38.487 -0.058 0.000 1.005 290 N HN 0.719 nan 8.380 nan 0.000 0.550 291 S N -0.398 115.267 115.700 -0.058 0.000 2.558 291 S HA -0.049 4.426 4.470 0.008 0.000 0.287 291 S C 1.523 176.097 174.600 -0.042 0.000 1.321 291 S CA 0.321 58.498 58.200 -0.038 0.000 1.048 291 S CB 0.921 64.111 63.200 -0.017 0.000 0.844 291 S HN 0.364 nan 8.310 nan 0.000 0.512 292 E N 2.743 122.916 120.200 -0.045 0.000 2.130 292 E HA -0.167 4.187 4.350 0.008 0.000 0.196 292 E C 1.729 178.280 176.600 -0.081 0.000 0.998 292 E CA 1.465 57.829 56.400 -0.060 0.000 0.806 292 E CB -0.156 29.511 29.700 -0.056 0.000 0.738 292 E HN 0.816 nan 8.360 nan 0.000 0.459 293 L N -0.009 121.167 121.223 -0.078 0.000 2.093 293 L HA -0.153 4.192 4.340 0.008 0.000 0.208 293 L C 2.616 179.502 176.870 0.025 0.000 1.085 293 L CA 1.010 55.817 54.840 -0.055 0.000 0.755 293 L CB -0.479 41.521 42.059 -0.098 0.000 0.904 293 L HN 0.209 nan 8.230 nan 0.000 0.435 294 A N -0.024 122.797 122.820 0.002 0.000 1.930 294 A HA -0.109 4.216 4.320 0.008 0.000 0.217 294 A C 2.212 179.794 177.584 -0.003 0.000 1.175 294 A CA 1.067 53.114 52.037 0.017 0.000 0.627 294 A CB -0.441 18.554 19.000 -0.009 0.000 0.815 294 A HN 0.353 nan 8.150 nan 0.000 0.443 295 L N -1.383 119.817 121.223 -0.038 0.000 2.109 295 L HA -0.102 4.243 4.340 0.008 0.000 0.207 295 L C 2.781 179.599 176.870 -0.087 0.000 1.086 295 L CA 1.420 56.228 54.840 -0.053 0.000 0.760 295 L CB -0.420 41.605 42.059 -0.056 0.000 0.910 295 L HN 0.498 nan 8.230 nan 0.000 0.437 296 M N -1.055 118.451 119.600 -0.156 0.000 2.175 296 M HA -0.210 4.275 4.480 0.008 0.000 0.264 296 M C 1.417 177.512 176.300 -0.342 0.000 1.063 296 M CA 1.893 57.008 55.300 -0.308 0.000 1.119 296 M CB 0.099 32.400 32.600 -0.498 0.000 1.377 296 M HN 0.149 nan 8.290 nan 0.000 0.415 297 Y N 0.719 121.002 120.300 -0.028 0.000 2.485 297 Y HA 0.228 4.782 4.550 0.007 0.000 0.260 297 Y C 0.441 176.327 175.900 -0.024 0.000 1.173 297 Y CA -0.468 57.619 58.100 -0.023 0.000 1.252 297 Y CB -0.180 38.264 38.460 -0.027 0.000 1.123 297 Y HN 0.370 nan 8.280 nan 0.000 0.524 298 N N 0.978 119.725 118.700 0.079 0.000 2.754 298 N HA -0.248 4.497 4.740 0.008 0.000 0.248 298 N C -0.598 174.935 175.510 0.038 0.000 1.093 298 N CA 1.270 54.344 53.050 0.041 0.000 0.699 298 N CB -1.235 37.272 38.487 0.034 0.000 1.016 298 N HN 0.457 nan 8.380 nan 0.000 0.552 299 D N -1.764 118.663 120.400 0.044 0.000 2.978 299 D HA -0.164 4.481 4.640 0.008 0.000 0.205 299 D C -0.280 176.027 176.300 0.012 0.000 1.093 299 D CA 1.422 55.433 54.000 0.019 0.000 1.006 299 D CB -0.727 40.071 40.800 -0.002 0.000 1.116 299 D HN 0.529 nan 8.370 nan 0.000 0.419 300 E N 0.340 120.557 120.200 0.028 0.000 2.081 300 E HA 0.367 4.722 4.350 0.008 0.000 0.281 300 E C 0.127 176.716 176.600 -0.018 0.000 0.986 300 E CA -0.191 56.213 56.400 0.007 0.000 0.796 300 E CB 1.119 30.829 29.700 0.016 0.000 1.085 300 E HN 0.086 nan 8.360 nan 0.000 0.398 301 S N 1.203 116.880 115.700 -0.037 0.000 3.550 301 S HA -0.160 4.314 4.470 0.008 0.000 0.372 301 S C 1.479 175.989 174.600 -0.149 0.000 0.966 301 S CA 0.429 58.586 58.200 -0.071 0.000 1.229 301 S CB -1.521 61.643 63.200 -0.061 0.000 0.917 301 S HN 0.435 nan 8.310 nan 0.000 0.496 302 V N 0.759 120.605 119.914 -0.113 0.000 2.219 302 V HA -0.271 3.853 4.120 0.008 0.000 0.248 302 V C 2.282 178.209 176.094 -0.278 0.000 1.053 302 V CA 2.555 64.779 62.300 -0.127 0.000 1.009 302 V CB -0.515 31.291 31.823 -0.029 0.000 0.636 302 V HN 0.702 nan 8.190 nan 0.000 0.445 303 L N -0.630 120.425 121.223 -0.281 0.000 2.093 303 L HA -0.168 4.176 4.340 0.008 0.000 0.208 303 L C 2.623 179.072 176.870 -0.701 0.000 1.085 303 L CA 1.372 55.909 54.840 -0.505 0.000 0.755 303 L CB -0.554 41.198 42.059 -0.511 0.000 0.904 303 L HN 0.350 nan 8.230 nan 0.000 0.435 304 E N -0.001 120.013 120.200 -0.309 0.000 2.077 304 E HA -0.172 4.183 4.350 0.008 0.000 0.193 304 E C 1.989 178.489 176.600 -0.167 0.000 0.989 304 E CA 0.876 57.229 56.400 -0.079 0.000 0.800 304 E CB -0.206 29.511 29.700 0.029 0.000 0.746 304 E HN 0.337 nan 8.360 nan 0.000 0.452 305 N N 0.008 118.497 118.700 -0.352 0.000 2.104 305 N HA -0.200 4.545 4.740 0.008 0.000 0.190 305 N C 1.827 177.067 175.510 -0.450 0.000 1.024 305 N CA 1.383 54.121 53.050 -0.520 0.000 0.853 305 N CB -0.312 37.499 38.487 -1.128 0.000 1.008 305 N HN 0.278 nan 8.380 nan 0.000 0.424 306 H N 0.688 119.406 119.070 -0.587 0.000 2.357 306 H HA -0.032 4.529 4.556 0.008 0.000 0.301 306 H C 1.835 177.083 175.328 -0.133 0.000 1.082 306 H CA 1.668 57.571 56.048 -0.242 0.000 1.342 306 H CB -0.118 29.524 29.762 -0.199 0.000 1.389 306 H HN 0.290 nan 8.280 nan 0.000 0.511 307 H N 0.012 118.992 119.070 -0.149 0.000 2.352 307 H HA -0.125 4.435 4.556 0.008 0.000 0.299 307 H C 2.587 177.848 175.328 -0.111 0.000 1.097 307 H CA 1.527 57.468 56.048 -0.179 0.000 1.311 307 H CB -0.546 29.156 29.762 -0.101 0.000 1.377 307 H HN 0.361 nan 8.280 nan 0.000 0.504 308 L N 0.042 121.326 121.223 0.103 0.000 2.056 308 L HA -0.121 4.223 4.340 0.008 0.000 0.207 308 L C 2.836 179.879 176.870 0.288 0.000 1.078 308 L CA 0.938 55.912 54.840 0.223 0.000 0.749 308 L CB -0.424 41.775 42.059 0.233 0.000 0.901 308 L HN 0.228 nan 8.230 nan 0.000 0.433 309 A N -0.550 122.354 122.820 0.140 0.000 1.902 309 A HA -0.145 4.180 4.320 0.008 0.000 0.217 309 A C 2.292 179.927 177.584 0.085 0.000 1.181 309 A CA 1.749 53.879 52.037 0.155 0.000 0.623 309 A CB -0.784 18.323 19.000 0.179 0.000 0.818 309 A HN 0.191 nan 8.150 nan 0.000 0.443 310 V N 0.011 119.866 119.914 -0.099 0.000 2.295 310 V HA -0.168 3.956 4.120 0.008 0.000 0.246 310 V C 2.864 178.909 176.094 -0.081 0.000 1.049 310 V CA 1.914 64.113 62.300 -0.167 0.000 1.024 310 V CB -1.610 30.011 31.823 -0.337 0.000 0.648 310 V HN 0.603 nan 8.190 nan 0.000 0.447 311 G N -0.516 108.253 108.800 -0.052 0.000 2.476 311 G HA2 -0.286 3.678 3.960 0.008 0.000 0.218 311 G HA3 -0.286 3.678 3.960 0.008 0.000 0.218 311 G C 1.478 176.425 174.900 0.078 0.000 1.164 311 G CA 1.202 46.274 45.100 -0.046 0.000 0.768 311 G HN 0.465 nan 8.290 nan 0.000 0.560 312 F N 0.845 120.926 119.950 0.218 0.000 2.206 312 F HA 0.157 4.688 4.527 0.008 0.000 0.298 312 F C 2.657 178.549 175.800 0.154 0.000 1.090 312 F CA 1.007 59.146 58.000 0.231 0.000 1.323 312 F CB 0.061 39.170 39.000 0.183 0.000 1.028 312 F HN -0.073 nan 8.300 nan 0.000 0.492 313 K N 0.529 121.077 120.400 0.247 0.000 2.097 313 K HA -0.065 4.259 4.320 0.008 0.000 0.206 313 K C 1.999 178.660 176.600 0.101 0.000 1.049 313 K CA 1.007 57.376 56.287 0.138 0.000 0.933 313 K CB -0.850 31.690 32.500 0.065 0.000 0.717 313 K HN 0.327 nan 8.250 nan 0.000 0.442 314 L N 1.030 122.300 121.223 0.080 0.000 2.549 314 L HA -0.085 4.260 4.340 0.008 0.000 0.229 314 L C 1.992 178.990 176.870 0.213 0.000 1.158 314 L CA 0.265 55.138 54.840 0.056 0.000 0.842 314 L CB -0.413 41.582 42.059 -0.107 0.000 0.952 314 L HN 0.074 nan 8.230 nan 0.000 0.452 315 L N -0.557 120.811 121.223 0.241 0.000 2.291 315 L HA -0.148 4.196 4.340 0.008 0.000 0.214 315 L C 2.353 179.283 176.870 0.100 0.000 1.120 315 L CA 0.634 55.566 54.840 0.152 0.000 0.799 315 L CB -0.365 41.759 42.059 0.108 0.000 0.925 315 L HN 0.398 nan 8.230 nan 0.000 0.446 316 Q N -0.118 119.741 119.800 0.098 0.000 2.424 316 Q HA 0.100 4.445 4.340 0.008 0.000 0.204 316 Q C 0.370 176.403 176.000 0.055 0.000 0.933 316 Q CA 0.277 56.120 55.803 0.067 0.000 0.929 316 Q CB -0.027 28.749 28.738 0.064 0.000 1.037 316 Q HN 0.558 nan 8.270 nan 0.000 0.511 317 E N 1.695 121.932 120.200 0.062 0.000 2.410 317 E HA 0.023 4.378 4.350 0.008 0.000 0.255 317 E C -0.090 176.545 176.600 0.058 0.000 1.194 317 E CA -0.331 56.102 56.400 0.054 0.000 0.955 317 E CB 0.568 30.296 29.700 0.048 0.000 0.988 317 E HN 0.003 nan 8.360 nan 0.000 0.461 318 E N 1.647 121.883 120.200 0.060 0.000 2.493 318 E HA -0.134 4.220 4.350 0.008 0.000 0.255 318 E C 0.012 176.695 176.600 0.139 0.000 0.999 318 E CA 0.797 57.246 56.400 0.082 0.000 0.934 318 E CB -0.148 29.596 29.700 0.074 0.000 0.940 318 E HN 0.534 nan 8.360 nan 0.000 0.473 319 H N -0.049 119.034 119.070 0.021 0.000 2.861 319 H HA -0.221 4.340 4.556 0.008 0.000 0.289 319 H C -0.089 175.255 175.328 0.027 0.000 1.176 319 H CA 0.756 56.816 56.048 0.020 0.000 1.146 319 H CB -1.227 28.543 29.762 0.012 0.000 1.330 319 H HN 0.451 nan 8.280 nan 0.000 0.379 320 C N -0.532 118.819 119.300 0.085 0.000 2.370 320 C HA 0.312 4.777 4.460 0.008 0.000 0.371 320 C C 1.247 176.228 174.990 -0.015 0.000 2.631 320 C CA 0.298 59.372 59.018 0.092 0.000 1.819 320 C CB 0.893 28.744 27.740 0.186 0.000 2.131 320 C HN 0.768 nan 8.230 nan 0.000 0.400 321 D N -0.246 120.105 120.400 -0.081 0.000 3.092 321 D HA -0.134 4.511 4.640 0.008 0.000 0.253 321 D C 0.483 176.640 176.300 -0.238 0.000 1.063 321 D CA 0.588 54.492 54.000 -0.161 0.000 0.886 321 D CB -0.913 39.855 40.800 -0.055 0.000 1.021 321 D HN 0.610 nan 8.370 nan 0.000 0.425 322 I N -2.702 117.564 120.570 -0.507 0.000 3.241 322 I HA -0.022 4.152 4.170 0.008 0.000 0.280 322 I C 0.942 176.844 176.117 -0.358 0.000 1.320 322 I CA 0.573 61.602 61.300 -0.452 0.000 1.413 322 I CB -0.366 37.272 38.000 -0.604 0.000 1.060 322 I HN 0.017 nan 8.210 nan 0.000 0.500 323 F N 0.309 120.190 119.950 -0.115 0.000 2.654 323 F HA 0.375 4.907 4.527 0.008 0.000 0.303 323 F C 1.871 177.649 175.800 -0.037 0.000 1.099 323 F CA -0.471 57.471 58.000 -0.096 0.000 1.270 323 F CB -0.330 38.575 39.000 -0.158 0.000 1.024 323 F HN 0.035 nan 8.300 nan 0.000 0.548 324 M N 0.388 120.049 119.600 0.103 0.000 2.108 324 M HA -0.214 4.271 4.480 0.008 0.000 0.261 324 M C 1.041 177.390 176.300 0.081 0.000 1.066 324 M CA 1.730 57.070 55.300 0.068 0.000 1.107 324 M CB -0.066 32.544 32.600 0.016 0.000 1.356 324 M HN 0.020 nan 8.290 nan 0.000 0.406 325 N N 0.534 119.296 118.700 0.104 0.000 2.313 325 N HA 0.213 4.958 4.740 0.008 0.000 0.207 325 N C -0.241 175.344 175.510 0.125 0.000 1.141 325 N CA 0.205 53.316 53.050 0.102 0.000 0.830 325 N CB 0.160 38.707 38.487 0.100 0.000 1.008 325 N HN 0.355 nan 8.380 nan 0.000 0.481 326 L N 0.602 121.905 121.223 0.134 0.000 2.439 326 L HA 0.264 4.609 4.340 0.008 0.000 0.259 326 L C 0.808 177.721 176.870 0.071 0.000 1.129 326 L CA -0.443 54.470 54.840 0.121 0.000 0.803 326 L CB 0.490 42.596 42.059 0.079 0.000 1.161 326 L HN -0.074 nan 8.230 nan 0.000 0.462 327 T N 0.429 115.018 114.554 0.059 0.000 2.856 327 T HA 0.044 4.399 4.350 0.008 0.000 0.306 327 T C 1.184 175.890 174.700 0.011 0.000 1.062 327 T CA -0.689 61.430 62.100 0.033 0.000 1.083 327 T CB 0.793 69.679 68.868 0.030 0.000 0.984 327 T HN 0.468 nan 8.240 nan 0.000 0.542 328 K N 1.763 122.166 120.400 0.004 0.000 2.113 328 K HA -0.156 4.169 4.320 0.008 0.000 0.208 328 K C 2.025 178.609 176.600 -0.025 0.000 1.047 328 K CA 1.396 57.677 56.287 -0.010 0.000 0.928 328 K CB -0.218 32.277 32.500 -0.008 0.000 0.716 328 K HN 0.533 nan 8.250 nan 0.000 0.446 329 K N 1.384 121.772 120.400 -0.020 0.000 2.062 329 K HA -0.105 4.220 4.320 0.008 0.000 0.205 329 K C 2.213 178.789 176.600 -0.039 0.000 1.051 329 K CA 0.964 57.233 56.287 -0.030 0.000 0.941 329 K CB 0.108 32.596 32.500 -0.019 0.000 0.719 329 K HN 0.161 nan 8.250 nan 0.000 0.440 330 Q N 0.113 119.899 119.800 -0.023 0.000 2.061 330 Q HA -0.192 4.153 4.340 0.008 0.000 0.204 330 Q C 2.224 178.153 176.000 -0.119 0.000 0.984 330 Q CA 1.712 57.493 55.803 -0.037 0.000 0.846 330 Q CB -0.040 28.709 28.738 0.019 0.000 0.902 330 Q HN 0.223 nan 8.270 nan 0.000 0.421 331 R N 0.286 120.715 120.500 -0.118 0.000 2.073 331 R HA -0.149 4.196 4.340 0.008 0.000 0.234 331 R C 2.316 178.527 176.300 -0.150 0.000 1.134 331 R CA 1.500 57.497 56.100 -0.171 0.000 0.952 331 R CB -0.053 30.190 30.300 -0.094 0.000 0.850 331 R HN 0.310 nan 8.270 nan 0.000 0.433 332 Q N -0.827 118.910 119.800 -0.105 0.000 2.124 332 Q HA -0.134 4.211 4.340 0.008 0.000 0.202 332 Q C 1.848 177.784 176.000 -0.105 0.000 0.977 332 Q CA 1.952 57.694 55.803 -0.101 0.000 0.850 332 Q CB 0.083 28.772 28.738 -0.083 0.000 0.901 332 Q HN 0.380 nan 8.270 nan 0.000 0.429 333 T N 1.334 115.828 114.554 -0.100 0.000 2.770 333 T HA -0.098 4.257 4.350 0.008 0.000 0.263 333 T C 1.824 176.489 174.700 -0.058 0.000 1.039 333 T CA 0.787 62.836 62.100 -0.085 0.000 1.142 333 T CB -0.251 68.579 68.868 -0.063 0.000 0.868 333 T HN 0.184 nan 8.240 nan 0.000 0.435 334 L N 1.447 122.595 121.223 -0.125 0.000 1.989 334 L HA -0.104 4.241 4.340 0.008 0.000 0.211 334 L C 2.642 179.473 176.870 -0.064 0.000 1.071 334 L CA 1.908 56.646 54.840 -0.170 0.000 0.749 334 L CB -0.372 41.427 42.059 -0.434 0.000 0.890 334 L HN 0.072 nan 8.230 nan 0.000 0.431 335 R N 0.023 120.476 120.500 -0.079 0.000 2.112 335 R HA -0.293 4.052 4.340 0.008 0.000 0.242 335 R C 2.506 178.810 176.300 0.008 0.000 1.137 335 R CA 2.445 58.532 56.100 -0.023 0.000 0.944 335 R CB -0.461 29.718 30.300 -0.202 0.000 0.857 335 R HN 0.481 nan 8.270 nan 0.000 0.435 336 K N 0.005 120.395 120.400 -0.017 0.000 2.063 336 K HA -0.180 4.144 4.320 0.008 0.000 0.208 336 K C 2.150 178.817 176.600 0.111 0.000 1.048 336 K CA 2.036 58.337 56.287 0.024 0.000 0.928 336 K CB -0.095 32.399 32.500 -0.010 0.000 0.713 336 K HN 0.261 nan 8.250 nan 0.000 0.442 337 M N 0.414 120.098 119.600 0.141 0.000 2.099 337 M HA -0.160 4.325 4.480 0.008 0.000 0.262 337 M C 2.223 178.611 176.300 0.146 0.000 1.067 337 M CA 1.373 56.772 55.300 0.165 0.000 1.124 337 M CB -0.205 32.485 32.600 0.149 0.000 1.353 337 M HN 0.005 nan 8.290 nan 0.000 0.410 338 V N 0.927 120.956 119.914 0.191 0.000 2.287 338 V HA -0.284 3.840 4.120 0.008 0.000 0.248 338 V C 2.226 178.479 176.094 0.266 0.000 1.053 338 V CA 1.880 64.349 62.300 0.282 0.000 1.027 338 V CB -0.665 31.453 31.823 0.492 0.000 0.646 338 V HN 0.423 nan 8.190 nan 0.000 0.447 339 I N 0.036 120.751 120.570 0.241 0.000 2.179 339 I HA -0.247 3.928 4.170 0.008 0.000 0.242 339 I C 2.473 178.663 176.117 0.121 0.000 1.088 339 I CA 1.900 63.303 61.300 0.172 0.000 1.357 339 I CB -0.488 37.561 38.000 0.081 0.000 1.051 339 I HN 0.354 nan 8.210 nan 0.000 0.409 340 D N 0.909 121.374 120.400 0.108 0.000 2.092 340 D HA -0.205 4.439 4.640 0.008 0.000 0.193 340 D C 2.327 178.667 176.300 0.067 0.000 0.994 340 D CA 1.729 55.778 54.000 0.081 0.000 0.828 340 D CB -0.066 40.789 40.800 0.093 0.000 0.963 340 D HN 0.214 nan 8.370 nan 0.000 0.450 341 M N -0.393 119.253 119.600 0.075 0.000 2.117 341 M HA -0.148 4.336 4.480 0.008 0.000 0.262 341 M C 2.335 178.682 176.300 0.080 0.000 1.065 341 M CA 0.897 56.231 55.300 0.057 0.000 1.114 341 M CB -0.000 32.629 32.600 0.049 0.000 1.361 341 M HN -0.063 nan 8.290 nan 0.000 0.408 342 V N 0.365 120.350 119.914 0.119 0.000 2.453 342 V HA -0.189 3.936 4.120 0.008 0.000 0.247 342 V C 2.195 178.370 176.094 0.134 0.000 1.048 342 V CA 1.239 63.631 62.300 0.153 0.000 1.049 342 V CB -0.573 31.362 31.823 0.187 0.000 0.672 342 V HN 0.464 nan 8.190 nan 0.000 0.457 343 L N 0.398 121.677 121.223 0.093 0.000 2.191 343 L HA -0.119 4.226 4.340 0.008 0.000 0.212 343 L C 2.539 179.436 176.870 0.044 0.000 1.103 343 L CA 1.385 56.259 54.840 0.056 0.000 0.769 343 L CB -0.652 41.427 42.059 0.034 0.000 0.908 343 L HN 0.381 nan 8.230 nan 0.000 0.438 344 A N -0.267 122.575 122.820 0.037 0.000 2.167 344 A HA -0.103 4.222 4.320 0.008 0.000 0.214 344 A C 2.216 179.790 177.584 -0.017 0.000 1.151 344 A CA 1.372 53.400 52.037 -0.015 0.000 0.735 344 A CB -0.653 18.329 19.000 -0.030 0.000 0.802 344 A HN 0.495 nan 8.150 nan 0.000 0.467 345 T N -2.297 112.318 114.554 0.103 0.000 3.160 345 T HA -0.014 4.341 4.350 0.008 0.000 0.257 345 T C 0.482 175.315 174.700 0.222 0.000 1.147 345 T CA 0.445 62.681 62.100 0.227 0.000 1.064 345 T CB -0.431 68.624 68.868 0.312 0.000 0.949 345 T HN 0.301 nan 8.240 nan 0.000 0.526 346 D N 1.380 121.856 120.400 0.127 0.000 2.346 346 D HA 0.068 4.712 4.640 0.008 0.000 0.260 346 D C 1.215 177.583 176.300 0.113 0.000 1.252 346 D CA -0.393 53.672 54.000 0.109 0.000 0.895 346 D CB 0.634 41.464 40.800 0.050 0.000 1.097 346 D HN -0.025 nan 8.370 nan 0.000 0.489 347 M N 2.621 122.320 119.600 0.166 0.000 2.346 347 M HA -0.169 4.316 4.480 0.008 0.000 0.263 347 M C 2.007 178.382 176.300 0.125 0.000 1.064 347 M CA 0.865 56.282 55.300 0.195 0.000 1.083 347 M CB -1.204 31.511 32.600 0.190 0.000 1.399 347 M HN 0.532 nan 8.290 nan 0.000 0.435 348 S N -0.300 115.432 115.700 0.054 0.000 2.447 348 S HA -0.080 4.394 4.470 0.008 0.000 0.233 348 S C 1.567 176.189 174.600 0.037 0.000 1.006 348 S CA 0.702 58.917 58.200 0.024 0.000 0.957 348 S CB -0.160 63.034 63.200 -0.010 0.000 0.773 348 S HN 0.361 nan 8.310 nan 0.000 0.507 349 K N 0.450 120.872 120.400 0.037 0.000 2.404 349 K HA 0.128 4.452 4.320 0.008 0.000 0.194 349 K C 1.444 178.041 176.600 -0.005 0.000 1.023 349 K CA 0.489 56.776 56.287 -0.001 0.000 1.094 349 K CB -0.418 32.062 32.500 -0.033 0.000 0.841 349 K HN 0.650 nan 8.250 nan 0.000 0.523 350 H N 1.789 120.846 119.070 -0.021 0.000 2.319 350 H HA -0.069 4.491 4.556 0.007 0.000 0.297 350 H C 1.778 177.128 175.328 0.037 0.000 1.097 350 H CA 1.947 58.009 56.048 0.024 0.000 1.285 350 H CB 0.192 30.063 29.762 0.182 0.000 1.368 350 H HN -0.078 nan 8.280 nan 0.000 0.495 351 M N 0.094 119.590 119.600 -0.173 0.000 2.175 351 M HA -0.098 4.387 4.480 0.008 0.000 0.264 351 M C 2.568 178.779 176.300 -0.148 0.000 1.063 351 M CA 1.581 56.752 55.300 -0.214 0.000 1.119 351 M CB -1.031 31.538 32.600 -0.052 0.000 1.377 351 M HN 0.559 nan 8.290 nan 0.000 0.415 352 S N 0.130 115.774 115.700 -0.093 0.000 2.406 352 S HA -0.074 4.401 4.470 0.008 0.000 0.228 352 S C 1.936 176.488 174.600 -0.080 0.000 1.020 352 S CA 0.569 58.728 58.200 -0.069 0.000 0.965 352 S CB -0.628 62.546 63.200 -0.044 0.000 0.798 352 S HN 0.333 nan 8.310 nan 0.000 0.488 353 L N 0.748 121.905 121.223 -0.110 0.000 2.072 353 L HA 0.217 4.562 4.340 0.008 0.000 0.205 353 L C 2.335 179.155 176.870 -0.084 0.000 1.079 353 L CA 1.248 56.025 54.840 -0.104 0.000 0.752 353 L CB -0.690 41.270 42.059 -0.165 0.000 0.906 353 L HN 0.417 nan 8.230 nan 0.000 0.436 354 L N -0.516 120.624 121.223 -0.138 0.000 2.017 354 L HA -0.106 4.239 4.340 0.008 0.000 0.208 354 L C 2.504 179.332 176.870 -0.071 0.000 1.073 354 L CA 2.047 56.821 54.840 -0.110 0.000 0.745 354 L CB -0.909 41.019 42.059 -0.217 0.000 0.894 354 L HN 0.217 nan 8.230 nan 0.000 0.432 355 A N -0.615 122.158 122.820 -0.078 0.000 1.908 355 A HA -0.261 4.064 4.320 0.008 0.000 0.218 355 A C 1.962 179.525 177.584 -0.034 0.000 1.181 355 A CA 2.134 54.142 52.037 -0.049 0.000 0.627 355 A CB -0.977 17.995 19.000 -0.045 0.000 0.818 355 A HN 0.562 nan 8.150 nan 0.000 0.445 356 D N -0.801 119.578 120.400 -0.035 0.000 2.144 356 D HA -0.082 4.563 4.640 0.008 0.000 0.200 356 D C 1.736 178.026 176.300 -0.016 0.000 0.978 356 D CA 0.900 54.886 54.000 -0.024 0.000 0.833 356 D CB -0.297 40.489 40.800 -0.023 0.000 0.961 356 D HN 0.337 nan 8.370 nan 0.000 0.470 357 L N 0.761 121.977 121.223 -0.012 0.000 2.141 357 L HA -0.054 4.291 4.340 0.008 0.000 0.209 357 L C 1.767 178.631 176.870 -0.010 0.000 1.094 357 L CA 1.576 56.418 54.840 0.003 0.000 0.763 357 L CB -0.103 41.975 42.059 0.032 0.000 0.908 357 L HN -0.141 nan 8.230 nan 0.000 0.437 358 K N -1.484 118.906 120.400 -0.017 0.000 2.148 358 K HA -0.077 4.248 4.320 0.008 0.000 0.204 358 K C 1.798 178.385 176.600 -0.022 0.000 1.050 358 K CA 1.592 57.867 56.287 -0.020 0.000 0.942 358 K CB -0.130 32.358 32.500 -0.020 0.000 0.724 358 K HN 0.345 nan 8.250 nan 0.000 0.446 359 T N 1.169 115.711 114.554 -0.021 0.000 2.951 359 T HA -0.108 4.247 4.350 0.008 0.000 0.268 359 T C 1.663 176.349 174.700 -0.024 0.000 1.073 359 T CA 0.910 62.998 62.100 -0.020 0.000 1.134 359 T CB -0.050 68.808 68.868 -0.017 0.000 0.884 359 T HN 0.108 nan 8.240 nan 0.000 0.479 360 M N 0.887 120.472 119.600 -0.025 0.000 2.175 360 M HA -0.007 4.477 4.480 0.008 0.000 0.264 360 M C 1.998 178.270 176.300 -0.047 0.000 1.063 360 M CA 1.214 56.494 55.300 -0.032 0.000 1.119 360 M CB -0.269 32.314 32.600 -0.027 0.000 1.377 360 M HN 0.037 nan 8.290 nan 0.000 0.415 361 V N -0.215 119.670 119.914 -0.048 0.000 2.379 361 V HA -0.210 3.914 4.120 0.008 0.000 0.245 361 V C 1.995 178.061 176.094 -0.047 0.000 1.044 361 V CA 1.815 64.081 62.300 -0.058 0.000 1.036 361 V CB -0.805 30.984 31.823 -0.056 0.000 0.664 361 V HN 0.471 nan 8.190 nan 0.000 0.453 362 E N 0.583 120.762 120.200 -0.035 0.000 2.171 362 E HA -0.201 4.154 4.350 0.008 0.000 0.197 362 E C 1.644 178.226 176.600 -0.030 0.000 0.997 362 E CA 1.814 58.197 56.400 -0.029 0.000 0.810 362 E CB -0.145 29.541 29.700 -0.023 0.000 0.738 362 E HN 0.773 nan 8.360 nan 0.000 0.467 363 T N -1.627 112.907 114.554 -0.033 0.000 3.266 363 T HA 0.181 4.536 4.350 0.008 0.000 0.278 363 T C 0.105 174.780 174.700 -0.041 0.000 1.010 363 T CA -0.579 61.501 62.100 -0.033 0.000 0.909 363 T CB 0.171 69.023 68.868 -0.027 0.000 1.122 363 T HN -0.116 nan 8.240 nan 0.000 0.536 364 K N 2.129 122.499 120.400 -0.050 0.000 2.416 364 K HA 0.173 4.498 4.320 0.008 0.000 0.283 364 K C -0.549 176.016 176.600 -0.059 0.000 1.037 364 K CA 0.105 56.354 56.287 -0.064 0.000 0.995 364 K CB 0.380 32.834 32.500 -0.078 0.000 0.938 364 K HN 0.296 nan 8.250 nan 0.000 0.475 365 K N 3.092 123.454 120.400 -0.062 0.000 2.378 365 K HA 0.338 4.662 4.320 0.008 0.000 0.252 365 K C -1.370 175.189 176.600 -0.069 0.000 0.931 365 K CA -0.931 55.322 56.287 -0.058 0.000 0.794 365 K CB 2.363 34.834 32.500 -0.048 0.000 1.181 365 K HN 0.391 nan 8.250 nan 0.000 0.425 366 V N 1.625 121.501 119.914 -0.065 0.000 2.604 366 V HA 0.456 4.580 4.120 0.008 0.000 0.305 366 V C -0.097 175.961 176.094 -0.059 0.000 1.043 366 V CA -0.326 61.932 62.300 -0.070 0.000 0.888 366 V CB 1.745 33.523 31.823 -0.075 0.000 0.995 366 V HN 0.949 nan 8.190 nan 0.000 0.429 367 T N 2.776 117.293 114.554 -0.062 0.000 2.813 367 T HA 0.181 4.536 4.350 0.008 0.000 0.297 367 T C 1.462 176.135 174.700 -0.045 0.000 1.036 367 T CA 0.272 62.341 62.100 -0.052 0.000 1.044 367 T CB 0.892 69.728 68.868 -0.054 0.000 0.993 367 T HN 1.518 nan 8.240 nan 0.000 0.535 368 S N 0.371 116.048 115.700 -0.037 0.000 2.465 368 S HA -0.140 4.334 4.470 0.008 0.000 0.241 368 S C 1.805 176.385 174.600 -0.033 0.000 1.000 368 S CA 0.828 59.009 58.200 -0.032 0.000 0.964 368 S CB -1.046 62.137 63.200 -0.027 0.000 0.763 368 S HN 0.976 nan 8.310 nan 0.000 0.512 369 S N 0.283 115.961 115.700 -0.037 0.000 2.671 369 S HA 0.482 4.957 4.470 0.008 0.000 0.220 369 S C 1.429 176.004 174.600 -0.041 0.000 0.951 369 S CA 0.121 58.299 58.200 -0.037 0.000 0.932 369 S CB -0.598 62.580 63.200 -0.037 0.000 0.777 369 S HN 1.367 nan 8.310 nan 0.000 0.508 370 G N 0.124 108.896 108.800 -0.045 0.000 2.153 370 G HA2 -0.226 3.738 3.960 0.008 0.000 0.252 370 G HA3 -0.226 3.738 3.960 0.008 0.000 0.252 370 G C -0.054 174.808 174.900 -0.064 0.000 0.994 370 G CA 0.182 45.252 45.100 -0.050 0.000 0.698 370 G HN 0.644 nan 8.290 nan 0.000 0.521 371 V N 1.014 120.885 119.914 -0.071 0.000 2.513 371 V HA 0.551 4.676 4.120 0.008 0.000 0.299 371 V C 1.053 177.082 176.094 -0.107 0.000 1.035 371 V CA -0.946 61.299 62.300 -0.092 0.000 0.889 371 V CB 1.899 33.667 31.823 -0.092 0.000 0.988 371 V HN 0.386 nan 8.190 nan 0.000 0.440 372 L N 4.473 125.615 121.223 -0.134 0.000 2.540 372 L HA 0.128 4.472 4.340 0.008 0.000 0.276 372 L C -0.221 176.566 176.870 -0.139 0.000 1.212 372 L CA 0.029 54.784 54.840 -0.142 0.000 0.893 372 L CB 0.695 42.650 42.059 -0.174 0.000 1.138 372 L HN 0.569 nan 8.230 nan 0.000 0.491 373 L N 6.475 127.632 121.223 -0.110 0.000 2.265 373 L HA 0.390 4.735 4.340 0.008 0.000 0.288 373 L C -0.882 175.933 176.870 -0.091 0.000 1.058 373 L CA 0.194 54.977 54.840 -0.095 0.000 0.809 373 L CB 0.733 42.750 42.059 -0.069 0.000 1.179 373 L HN 0.433 nan 8.230 nan 0.000 0.429 374 L N 5.785 126.950 121.223 -0.097 0.000 2.388 374 L HA 0.359 4.703 4.340 0.008 0.000 0.267 374 L C 0.489 177.332 176.870 -0.045 0.000 0.995 374 L CA -0.551 54.244 54.840 -0.075 0.000 0.864 374 L CB 1.374 43.372 42.059 -0.101 0.000 1.216 374 L HN 0.612 nan 8.230 nan 0.000 0.430 375 D N 1.759 122.143 120.400 -0.027 0.000 2.117 375 D HA -0.088 4.557 4.640 0.008 0.000 0.197 375 D C 0.271 176.578 176.300 0.012 0.000 0.987 375 D CA 1.578 55.572 54.000 -0.010 0.000 0.829 375 D CB 0.322 41.118 40.800 -0.006 0.000 0.961 375 D HN 0.641 nan 8.370 nan 0.000 0.460 376 N N -1.926 116.789 118.700 0.026 0.000 2.972 376 N HA -0.020 4.725 4.740 0.008 0.000 0.262 376 N C 0.304 175.873 175.510 0.097 0.000 1.478 376 N CA -0.781 52.310 53.050 0.069 0.000 0.841 376 N CB 0.331 38.863 38.487 0.075 0.000 1.512 376 N HN -0.166 nan 8.380 nan 0.000 0.548 377 Y N 0.515 120.834 120.300 0.032 0.000 2.114 377 Y HA -0.244 4.310 4.550 0.008 0.000 0.282 377 Y C 1.833 177.762 175.900 0.049 0.000 1.165 377 Y CA 2.801 60.929 58.100 0.046 0.000 1.148 377 Y CB -0.689 37.792 38.460 0.035 0.000 0.972 377 Y HN 0.606 nan 8.280 nan 0.000 0.504 378 T N 0.445 115.056 114.554 0.095 0.000 2.737 378 T HA -0.211 4.143 4.350 0.008 0.000 0.269 378 T C 1.361 176.015 174.700 -0.076 0.000 1.040 378 T CA 1.716 63.822 62.100 0.009 0.000 1.142 378 T CB -0.312 68.604 68.868 0.081 0.000 0.861 378 T HN 0.503 nan 8.240 nan 0.000 0.456 379 D N 0.566 120.938 120.400 -0.046 0.000 2.137 379 D HA 0.027 4.671 4.640 0.008 0.000 0.202 379 D C 2.457 178.740 176.300 -0.029 0.000 0.970 379 D CA 0.682 54.662 54.000 -0.033 0.000 0.837 379 D CB -0.103 40.686 40.800 -0.019 0.000 0.981 379 D HN 0.359 nan 8.370 nan 0.000 0.475 380 R N 0.418 120.896 120.500 -0.036 0.000 2.073 380 R HA -0.095 4.249 4.340 0.008 0.000 0.234 380 R C 2.351 178.658 176.300 0.011 0.000 1.134 380 R CA 0.620 56.772 56.100 0.086 0.000 0.952 380 R CB -0.456 29.922 30.300 0.130 0.000 0.850 380 R HN 0.123 nan 8.270 nan 0.000 0.433 381 I N 1.650 122.042 120.570 -0.296 0.000 2.361 381 I HA -0.274 3.900 4.170 0.008 0.000 0.251 381 I C 2.489 178.528 176.117 -0.130 0.000 1.133 381 I CA 1.494 62.601 61.300 -0.321 0.000 1.413 381 I CB -0.334 37.274 38.000 -0.652 0.000 1.073 381 I HN 0.180 nan 8.210 nan 0.000 0.424 382 Q N -0.382 119.365 119.800 -0.088 0.000 2.084 382 Q HA -0.172 4.173 4.340 0.008 0.000 0.202 382 Q C 2.202 178.229 176.000 0.045 0.000 0.978 382 Q CA 2.178 57.969 55.803 -0.020 0.000 0.844 382 Q CB -0.008 28.722 28.738 -0.013 0.000 0.898 382 Q HN 0.431 nan 8.270 nan 0.000 0.426 383 V N 0.907 120.880 119.914 0.099 0.000 2.358 383 V HA -0.266 3.859 4.120 0.008 0.000 0.246 383 V C 2.288 178.498 176.094 0.193 0.000 1.047 383 V CA 1.471 63.906 62.300 0.224 0.000 1.035 383 V CB -0.467 31.538 31.823 0.303 0.000 0.658 383 V HN 0.379 nan 8.190 nan 0.000 0.452 384 L N -0.755 120.493 121.223 0.042 0.000 2.046 384 L HA -0.166 4.178 4.340 0.008 0.000 0.208 384 L C 2.779 179.616 176.870 -0.054 0.000 1.077 384 L CA 1.586 56.365 54.840 -0.101 0.000 0.747 384 L CB -0.675 41.257 42.059 -0.211 0.000 0.896 384 L HN 0.206 nan 8.230 nan 0.000 0.432 385 R N 0.150 120.635 120.500 -0.026 0.000 2.094 385 R HA -0.189 4.156 4.340 0.008 0.000 0.239 385 R C 2.098 178.393 176.300 -0.007 0.000 1.137 385 R CA 1.867 57.958 56.100 -0.016 0.000 0.943 385 R CB -0.535 29.755 30.300 -0.016 0.000 0.850 385 R HN 0.515 nan 8.270 nan 0.000 0.433 386 N N 0.343 119.055 118.700 0.021 0.000 2.270 386 N HA -0.139 4.606 4.740 0.008 0.000 0.181 386 N C 1.841 177.234 175.510 -0.196 0.000 1.016 386 N CA 0.841 53.901 53.050 0.016 0.000 0.870 386 N CB -0.044 38.520 38.487 0.129 0.000 0.979 386 N HN 0.249 nan 8.380 nan 0.000 0.431 387 M N 0.955 120.416 119.600 -0.231 0.000 2.086 387 M HA -0.137 4.348 4.480 0.008 0.000 0.261 387 M C 1.840 177.930 176.300 -0.351 0.000 1.067 387 M CA 1.396 56.393 55.300 -0.505 0.000 1.116 387 M CB 0.091 32.563 32.600 -0.214 0.000 1.348 387 M HN -0.139 nan 8.290 nan 0.000 0.407 388 V N -0.542 119.263 119.914 -0.182 0.000 2.427 388 V HA -0.268 3.857 4.120 0.008 0.000 0.248 388 V C 2.296 178.320 176.094 -0.117 0.000 1.051 388 V CA 2.191 64.403 62.300 -0.146 0.000 1.048 388 V CB -1.271 30.493 31.823 -0.099 0.000 0.666 388 V HN 0.585 nan 8.190 nan 0.000 0.456 389 H N -0.336 118.629 119.070 -0.175 0.000 2.387 389 H HA -0.175 4.385 4.556 0.008 0.000 0.299 389 H C 2.231 177.450 175.328 -0.181 0.000 1.090 389 H CA 2.155 58.130 56.048 -0.121 0.000 1.332 389 H CB -0.512 29.205 29.762 -0.075 0.000 1.386 389 H HN 0.412 nan 8.280 nan 0.000 0.516 390 C N 0.100 119.137 119.300 -0.439 0.000 2.446 390 C HA 0.050 4.515 4.460 0.008 0.000 0.277 390 C C 3.099 177.981 174.990 -0.181 0.000 1.275 390 C CA 0.956 59.572 59.018 -0.671 0.000 1.727 390 C CB -1.259 25.641 27.740 -1.399 0.000 2.010 390 C HN 0.777 nan 8.230 nan 0.000 0.486 391 A N 0.300 123.030 122.820 -0.150 0.000 1.930 391 A HA -0.219 4.106 4.320 0.008 0.000 0.217 391 A C 1.838 179.372 177.584 -0.084 0.000 1.175 391 A CA 2.242 54.269 52.037 -0.017 0.000 0.627 391 A CB -0.674 18.277 19.000 -0.082 0.000 0.815 391 A HN 0.567 nan 8.150 nan 0.000 0.443 392 D N -0.196 120.131 120.400 -0.120 0.000 2.117 392 D HA -0.079 4.565 4.640 0.008 0.000 0.197 392 D C 1.125 177.469 176.300 0.074 0.000 0.987 392 D CA 0.938 54.929 54.000 -0.016 0.000 0.829 392 D CB -0.136 40.699 40.800 0.058 0.000 0.961 392 D HN 0.379 nan 8.370 nan 0.000 0.460 393 L N 0.472 121.691 121.223 -0.007 0.000 2.928 393 L HA 0.191 4.536 4.340 0.008 0.000 0.236 393 L C 1.277 178.259 176.870 0.187 0.000 1.290 393 L CA -0.041 54.825 54.840 0.044 0.000 1.099 393 L CB 0.082 42.060 42.059 -0.134 0.000 1.437 393 L HN 0.047 nan 8.230 nan 0.000 0.493 394 S N -3.273 112.518 115.700 0.152 0.000 2.535 394 S HA 0.001 4.476 4.470 0.008 0.000 0.214 394 S C 1.217 175.781 174.600 -0.061 0.000 0.980 394 S CA -0.165 58.143 58.200 0.180 0.000 0.907 394 S CB -0.192 63.144 63.200 0.227 0.000 0.790 394 S HN 0.506 nan 8.310 nan 0.000 0.510 395 N N 2.966 121.605 118.700 -0.101 0.000 2.061 395 N HA -0.066 4.679 4.740 0.008 0.000 0.193 395 N C -1.383 173.934 175.510 -0.321 0.000 1.030 395 N CA 1.590 54.589 53.050 -0.085 0.000 0.856 395 N CB -0.839 37.694 38.487 0.077 0.000 1.023 395 N HN 0.430 nan 8.380 nan 0.000 0.424 396 P HA -0.026 nan 4.420 nan 0.000 0.242 396 P C 0.754 177.677 177.300 -0.629 0.000 1.197 396 P CA 1.079 63.385 63.100 -1.323 0.000 0.765 396 P CB 0.020 31.244 31.700 -0.794 0.000 0.936 397 T N -5.238 109.087 114.554 -0.382 0.000 3.040 397 T HA 0.165 4.519 4.350 0.008 0.000 0.250 397 T C 0.864 175.574 174.700 0.015 0.000 1.058 397 T CA -0.104 61.844 62.100 -0.255 0.000 0.988 397 T CB -0.139 68.423 68.868 -0.511 0.000 0.993 397 T HN -0.146 nan 8.240 nan 0.000 0.519 398 K N 2.749 123.147 120.400 -0.002 0.000 2.098 398 K HA 0.416 4.741 4.320 0.008 0.000 0.244 398 K C 0.649 177.311 176.600 0.104 0.000 1.014 398 K CA -0.222 56.109 56.287 0.073 0.000 0.917 398 K CB 1.038 33.580 32.500 0.071 0.000 1.072 398 K HN 0.462 nan 8.250 nan 0.000 0.477 399 S N 0.362 116.127 115.700 0.108 0.000 2.563 399 S HA -0.063 4.412 4.470 0.008 0.000 0.284 399 S C 1.316 175.977 174.600 0.101 0.000 1.331 399 S CA -0.508 57.742 58.200 0.083 0.000 1.047 399 S CB 0.318 63.550 63.200 0.053 0.000 0.859 399 S HN 0.528 nan 8.310 nan 0.000 0.514 400 L N 1.808 123.056 121.223 0.043 0.000 2.129 400 L HA -0.119 4.226 4.340 0.008 0.000 0.212 400 L C 2.491 179.302 176.870 -0.098 0.000 1.087 400 L CA 2.418 57.242 54.840 -0.026 0.000 0.757 400 L CB -1.243 40.654 42.059 -0.271 0.000 0.896 400 L HN 1.041 nan 8.230 nan 0.000 0.434 401 E N -0.911 119.231 120.200 -0.097 0.000 2.047 401 E HA -0.207 4.148 4.350 0.008 0.000 0.191 401 E C 2.211 178.715 176.600 -0.160 0.000 0.987 401 E CA 1.385 57.696 56.400 -0.147 0.000 0.799 401 E CB -0.218 29.404 29.700 -0.130 0.000 0.752 401 E HN 0.564 nan 8.360 nan 0.000 0.449 402 L N 0.084 121.277 121.223 -0.050 0.000 2.017 402 L HA -0.167 4.177 4.340 0.008 0.000 0.208 402 L C 2.649 179.582 176.870 0.106 0.000 1.073 402 L CA 1.311 56.146 54.840 -0.009 0.000 0.745 402 L CB -0.751 41.429 42.059 0.203 0.000 0.894 402 L HN 0.294 nan 8.230 nan 0.000 0.432 403 Y N 1.365 121.742 120.300 0.128 0.000 2.165 403 Y HA -0.233 4.321 4.550 0.007 0.000 0.286 403 Y C 2.691 178.698 175.900 0.179 0.000 1.155 403 Y CA 1.412 59.668 58.100 0.260 0.000 1.164 403 Y CB -0.431 38.135 38.460 0.176 0.000 0.978 403 Y HN 0.012 nan 8.280 nan 0.000 0.513 404 R N -0.179 120.246 120.500 -0.126 0.000 2.115 404 R HA -0.165 4.180 4.340 0.008 0.000 0.230 404 R C 2.277 178.489 176.300 -0.148 0.000 1.111 404 R CA 1.570 57.534 56.100 -0.227 0.000 0.976 404 R CB -0.228 29.909 30.300 -0.271 0.000 0.870 404 R HN 0.530 nan 8.270 nan 0.000 0.445 405 Q N -0.860 118.804 119.800 -0.226 0.000 2.119 405 Q HA -0.164 4.180 4.340 0.008 0.000 0.201 405 Q C 1.687 177.634 176.000 -0.088 0.000 0.972 405 Q CA 1.438 57.031 55.803 -0.350 0.000 0.847 405 Q CB -0.069 28.117 28.738 -0.921 0.000 0.903 405 Q HN 0.451 nan 8.270 nan 0.000 0.433 406 W N 0.269 121.693 121.300 0.206 0.000 2.363 406 W HA -0.161 4.504 4.660 0.008 0.000 0.296 406 W C 2.337 178.965 176.519 0.180 0.000 1.212 406 W CA 1.037 58.578 57.345 0.326 0.000 1.260 406 W CB -0.163 29.549 29.460 0.419 0.000 1.131 406 W HN 0.093 nan 8.180 nan 0.000 0.530 407 T N -0.051 114.657 114.554 0.256 0.000 2.777 407 T HA -0.189 4.165 4.350 0.008 0.000 0.266 407 T C 0.997 175.705 174.700 0.014 0.000 1.040 407 T CA 1.721 63.845 62.100 0.040 0.000 1.141 407 T CB -0.509 68.296 68.868 -0.105 0.000 0.868 407 T HN 0.012 nan 8.240 nan 0.000 0.444 408 D N 0.878 121.296 120.400 0.030 0.000 2.144 408 D HA -0.027 4.617 4.640 0.008 0.000 0.199 408 D C 2.371 178.715 176.300 0.074 0.000 0.984 408 D CA 0.902 54.922 54.000 0.033 0.000 0.834 408 D CB -0.217 40.579 40.800 -0.006 0.000 0.955 408 D HN 0.291 nan 8.370 nan 0.000 0.465 409 R N -0.130 120.454 120.500 0.139 0.000 2.070 409 R HA -0.064 4.280 4.340 0.008 0.000 0.233 409 R C 2.212 178.613 176.300 0.169 0.000 1.137 409 R CA 0.685 56.910 56.100 0.207 0.000 0.945 409 R CB -0.411 30.107 30.300 0.364 0.000 0.845 409 R HN 0.120 nan 8.270 nan 0.000 0.430 410 I N 0.246 120.865 120.570 0.081 0.000 2.756 410 I HA -0.154 4.021 4.170 0.008 0.000 0.262 410 I C 1.874 177.906 176.117 -0.142 0.000 1.225 410 I CA 1.178 62.360 61.300 -0.198 0.000 1.472 410 I CB 0.081 37.668 38.000 -0.689 0.000 1.094 410 I HN 0.132 nan 8.210 nan 0.000 0.454 411 M N -0.054 119.480 119.600 -0.110 0.000 2.193 411 M HA -0.121 4.363 4.480 0.008 0.000 0.265 411 M C 2.183 178.502 176.300 0.030 0.000 1.071 411 M CA 1.557 56.763 55.300 -0.157 0.000 1.140 411 M CB -0.398 32.174 32.600 -0.048 0.000 1.369 411 M HN 0.296 nan 8.290 nan 0.000 0.423 412 E N -0.183 120.106 120.200 0.148 0.000 2.058 412 E HA -0.297 4.058 4.350 0.008 0.000 0.194 412 E C 1.900 178.604 176.600 0.173 0.000 0.997 412 E CA 1.754 58.279 56.400 0.210 0.000 0.801 412 E CB -0.162 29.624 29.700 0.144 0.000 0.746 412 E HN 0.648 nan 8.360 nan 0.000 0.450 413 E N -0.568 119.705 120.200 0.122 0.000 2.051 413 E HA -0.209 4.146 4.350 0.008 0.000 0.192 413 E C 1.927 178.569 176.600 0.070 0.000 0.991 413 E CA 1.160 57.618 56.400 0.096 0.000 0.799 413 E CB -0.246 29.514 29.700 0.100 0.000 0.748 413 E HN 0.281 nan 8.360 nan 0.000 0.449 414 F N -0.167 119.706 119.950 -0.129 0.000 2.126 414 F HA -0.181 4.350 4.527 0.007 0.000 0.299 414 F C 1.859 177.573 175.800 -0.144 0.000 1.096 414 F CA 1.341 59.221 58.000 -0.199 0.000 1.255 414 F CB -0.186 38.583 39.000 -0.385 0.000 0.997 414 F HN 0.098 nan 8.300 nan 0.000 0.479 415 F N -0.070 119.980 119.950 0.165 0.000 2.234 415 F HA -0.169 4.363 4.527 0.007 0.000 0.299 415 F C 2.485 178.304 175.800 0.032 0.000 1.087 415 F CA 1.050 59.103 58.000 0.089 0.000 1.340 415 F CB -1.114 37.930 39.000 0.073 0.000 1.031 415 F HN -0.011 nan 8.300 nan 0.000 0.500 416 Q N 0.032 119.948 119.800 0.194 0.000 2.170 416 Q HA -0.253 4.091 4.340 0.008 0.000 0.203 416 Q C 2.255 178.256 176.000 0.001 0.000 0.976 416 Q CA 1.392 57.246 55.803 0.085 0.000 0.858 416 Q CB -0.422 28.352 28.738 0.060 0.000 0.907 416 Q HN 0.559 nan 8.270 nan 0.000 0.433 417 Q N -0.416 119.339 119.800 -0.075 0.000 2.079 417 Q HA -0.130 4.215 4.340 0.008 0.000 0.200 417 Q C 1.990 177.970 176.000 -0.034 0.000 0.974 417 Q CA 1.402 57.091 55.803 -0.190 0.000 0.840 417 Q CB -0.229 28.310 28.738 -0.333 0.000 0.898 417 Q HN 0.428 nan 8.270 nan 0.000 0.430 418 G N 0.823 109.644 108.800 0.036 0.000 2.469 418 G HA2 -0.309 3.656 3.960 0.008 0.000 0.219 418 G HA3 -0.309 3.656 3.960 0.008 0.000 0.219 418 G C 0.895 175.858 174.900 0.106 0.000 1.150 418 G CA 1.236 46.401 45.100 0.108 0.000 0.763 418 G HN 0.388 nan 8.290 nan 0.000 0.561 419 D N 0.668 121.126 120.400 0.096 0.000 2.104 419 D HA -0.062 4.583 4.640 0.008 0.000 0.194 419 D C 2.495 178.844 176.300 0.082 0.000 0.994 419 D CA 1.022 55.067 54.000 0.076 0.000 0.830 419 D CB -0.228 40.610 40.800 0.063 0.000 0.959 419 D HN 0.290 nan 8.370 nan 0.000 0.452 420 K N 0.531 120.980 120.400 0.082 0.000 2.044 420 K HA -0.164 4.161 4.320 0.008 0.000 0.210 420 K C 2.138 178.871 176.600 0.223 0.000 1.049 420 K CA 1.330 57.702 56.287 0.141 0.000 0.927 420 K CB -0.081 32.473 32.500 0.089 0.000 0.713 420 K HN 0.230 nan 8.250 nan 0.000 0.443 421 E N 0.145 120.495 120.200 0.251 0.000 2.077 421 E HA -0.209 4.145 4.350 0.008 0.000 0.193 421 E C 2.152 178.815 176.600 0.105 0.000 0.989 421 E CA 0.885 57.405 56.400 0.200 0.000 0.800 421 E CB -0.054 29.756 29.700 0.183 0.000 0.746 421 E HN 0.211 nan 8.360 nan 0.000 0.452 422 R N 1.479 122.033 120.500 0.090 0.000 2.082 422 R HA -0.220 4.124 4.340 0.008 0.000 0.234 422 R C 1.910 178.243 176.300 0.055 0.000 1.136 422 R CA 1.910 58.046 56.100 0.061 0.000 0.935 422 R CB -0.189 30.144 30.300 0.055 0.000 0.842 422 R HN 0.173 nan 8.270 nan 0.000 0.430 423 E N -0.213 120.025 120.200 0.065 0.000 2.187 423 E HA -0.212 4.143 4.350 0.008 0.000 0.199 423 E C 1.923 178.554 176.600 0.052 0.000 1.004 423 E CA 1.472 57.906 56.400 0.057 0.000 0.813 423 E CB -0.007 29.733 29.700 0.067 0.000 0.736 423 E HN 0.392 nan 8.360 nan 0.000 0.468 424 R N -0.871 119.666 120.500 0.062 0.000 2.362 424 R HA 0.131 4.476 4.340 0.008 0.000 0.227 424 R C 0.806 177.114 176.300 0.013 0.000 0.905 424 R CA 0.422 56.544 56.100 0.038 0.000 1.067 424 R CB 0.865 31.190 30.300 0.042 0.000 1.078 424 R HN 0.166 nan 8.270 nan 0.000 0.516 425 G N 2.318 111.130 108.800 0.020 0.000 2.273 425 G HA2 -0.332 3.633 3.960 0.008 0.000 0.280 425 G HA3 -0.332 3.633 3.960 0.008 0.000 0.280 425 G C 0.073 174.971 174.900 -0.002 0.000 1.047 425 G CA 0.240 45.345 45.100 0.009 0.000 0.869 425 G HN 0.290 nan 8.290 nan 0.000 0.502 426 M N 0.489 120.088 119.600 -0.002 0.000 2.239 426 M HA 0.209 4.693 4.480 0.008 0.000 0.348 426 M C 0.883 177.177 176.300 -0.010 0.000 1.239 426 M CA 0.274 55.561 55.300 -0.022 0.000 1.114 426 M CB 0.237 32.820 32.600 -0.028 0.000 1.641 426 M HN 0.236 nan 8.290 nan 0.000 0.453 427 E N 6.420 126.610 120.200 -0.016 0.000 2.148 427 E HA 0.238 4.592 4.350 0.008 0.000 0.308 427 E C -0.966 175.633 176.600 -0.002 0.000 1.278 427 E CA 0.180 56.575 56.400 -0.007 0.000 1.368 427 E CB -0.373 29.323 29.700 -0.007 0.000 1.229 427 E HN 0.551 nan 8.360 nan 0.000 0.494 428 I N 0.098 120.666 120.570 -0.004 0.000 2.722 428 I HA 0.064 4.239 4.170 0.008 0.000 0.295 428 I C 0.213 176.311 176.117 -0.032 0.000 1.161 428 I CA -0.865 60.427 61.300 -0.014 0.000 1.032 428 I CB 2.245 40.254 38.000 0.015 0.000 1.244 428 I HN 0.023 nan 8.210 nan 0.000 0.421 429 S N 5.999 121.650 115.700 -0.082 0.000 2.563 429 S HA 0.157 4.631 4.470 0.008 0.000 0.294 429 S C -1.947 172.635 174.600 -0.030 0.000 1.279 429 S CA -0.766 57.390 58.200 -0.074 0.000 1.069 429 S CB 0.255 63.374 63.200 -0.135 0.000 0.828 429 S HN 0.351 nan 8.310 nan 0.000 0.497 430 P HA 0.185 nan 4.420 nan 0.000 0.286 430 P C -0.592 176.740 177.300 0.054 0.000 1.293 430 P CA -0.323 62.797 63.100 0.032 0.000 0.770 430 P CB 0.448 32.167 31.700 0.031 0.000 1.206 431 M N -0.347 119.310 119.600 0.095 0.000 2.294 431 M HA 0.250 4.735 4.480 0.008 0.000 0.335 431 M C -0.174 176.221 176.300 0.157 0.000 1.079 431 M CA -0.618 54.771 55.300 0.148 0.000 0.982 431 M CB 1.651 34.388 32.600 0.229 0.000 1.651 431 M HN 0.310 nan 8.290 nan 0.000 0.437 432 c N 1.851 120.543 118.600 0.153 0.000 2.700 432 c HA 0.068 4.642 4.570 0.008 0.000 0.397 432 c C 1.218 175.441 174.090 0.221 0.000 1.301 432 c CA -0.095 56.316 56.329 0.137 0.000 2.219 432 c CB -0.295 42.279 42.510 0.107 0.000 2.699 432 c HN 0.930 nan 8.230 nan 0.000 0.669 433 D N -1.244 119.216 120.400 0.101 0.000 2.514 433 D HA 0.201 4.845 4.640 0.008 0.000 0.225 433 D C 0.696 176.994 176.300 -0.003 0.000 1.159 433 D CA 0.080 54.062 54.000 -0.029 0.000 0.823 433 D CB -0.342 40.323 40.800 -0.225 0.000 1.097 433 D HN 0.646 nan 8.370 nan 0.000 0.519 440 E N 2.086 122.385 120.200 0.165 0.000 2.274 440 E HA -0.168 4.186 4.350 0.008 0.000 0.194 440 E C 1.621 178.338 176.600 0.196 0.000 0.996 440 E CA 1.394 57.990 56.400 0.327 0.000 0.840 440 E CB -0.178 29.728 29.700 0.343 0.000 0.772 440 E HN 0.694 nan 8.360 nan 0.000 0.491 441 K N 1.013 121.474 120.400 0.101 0.000 2.057 441 K HA -0.011 4.314 4.320 0.008 0.000 0.207 441 K C 2.324 178.945 176.600 0.034 0.000 1.049 441 K CA 1.530 57.856 56.287 0.065 0.000 0.931 441 K CB -0.051 32.473 32.500 0.040 0.000 0.714 441 K HN -0.010 nan 8.250 nan 0.000 0.440 442 S N 0.772 116.467 115.700 -0.008 0.000 2.453 442 S HA -0.054 4.421 4.470 0.008 0.000 0.231 442 S C 1.736 176.292 174.600 -0.073 0.000 1.005 442 S CA 0.725 58.883 58.200 -0.069 0.000 0.949 442 S CB 0.012 63.123 63.200 -0.148 0.000 0.774 442 S HN 0.235 nan 8.310 nan 0.000 0.510 443 Q N 0.712 120.456 119.800 -0.093 0.000 2.137 443 Q HA 0.065 4.409 4.340 0.008 0.000 0.198 443 Q C 2.357 178.371 176.000 0.022 0.000 0.960 443 Q CA 0.830 56.563 55.803 -0.117 0.000 0.847 443 Q CB -0.574 27.796 28.738 -0.613 0.000 0.915 443 Q HN 0.421 nan 8.270 nan 0.000 0.448 444 V N 0.295 120.235 119.914 0.045 0.000 2.307 444 V HA -0.161 3.963 4.120 0.008 0.000 0.245 444 V C 2.331 178.519 176.094 0.156 0.000 1.045 444 V CA 1.929 64.298 62.300 0.114 0.000 1.024 444 V CB -1.238 30.663 31.823 0.131 0.000 0.651 444 V HN 0.407 nan 8.190 nan 0.000 0.449 445 G N -0.715 108.163 108.800 0.131 0.000 2.442 445 G HA2 -0.325 3.639 3.960 0.008 0.000 0.219 445 G HA3 -0.325 3.639 3.960 0.008 0.000 0.219 445 G C 1.547 176.591 174.900 0.241 0.000 1.141 445 G CA 1.068 46.245 45.100 0.129 0.000 0.763 445 G HN 0.439 nan 8.290 nan 0.000 0.554 446 F N 1.495 121.451 119.950 0.009 0.000 2.102 446 F HA 0.035 4.566 4.527 0.007 0.000 0.298 446 F C 2.506 178.357 175.800 0.085 0.000 1.105 446 F CA 0.807 58.808 58.000 0.002 0.000 1.239 446 F CB -0.415 38.511 39.000 -0.123 0.000 0.991 446 F HN 0.120 nan 8.300 nan 0.000 0.474 447 I N -0.035 120.547 120.570 0.020 0.000 2.202 447 I HA -0.277 3.897 4.170 0.008 0.000 0.242 447 I C 2.031 178.204 176.117 0.095 0.000 1.091 447 I CA 1.511 62.789 61.300 -0.036 0.000 1.368 447 I CB -0.612 37.404 38.000 0.026 0.000 1.058 447 I HN 0.010 nan 8.210 nan 0.000 0.410 448 D N 0.021 120.527 120.400 0.176 0.000 2.144 448 D HA -0.186 4.458 4.640 0.008 0.000 0.199 448 D C 1.863 178.260 176.300 0.162 0.000 0.984 448 D CA 1.725 55.832 54.000 0.178 0.000 0.834 448 D CB -0.094 40.863 40.800 0.261 0.000 0.955 448 D HN 0.380 nan 8.370 nan 0.000 0.465 449 Y N -0.915 119.448 120.300 0.107 0.000 2.524 449 Y HA 0.310 4.864 4.550 0.007 0.000 0.270 449 Y C 1.979 177.981 175.900 0.170 0.000 1.094 449 Y CA 0.043 58.230 58.100 0.145 0.000 1.276 449 Y CB 0.529 39.088 38.460 0.166 0.000 1.130 449 Y HN -0.091 nan 8.280 nan 0.000 0.536 450 I N -2.327 118.371 120.570 0.213 0.000 3.632 450 I HA -0.047 4.128 4.170 0.008 0.000 0.246 450 I C 1.775 177.860 176.117 -0.052 0.000 1.125 450 I CA 0.305 61.626 61.300 0.036 0.000 1.519 450 I CB -0.354 37.573 38.000 -0.122 0.000 1.555 450 I HN -0.267 nan 8.210 nan 0.000 0.452 451 V N 0.801 120.560 119.914 -0.258 0.000 2.270 451 V HA -0.309 3.816 4.120 0.008 0.000 0.245 451 V C 2.477 178.645 176.094 0.123 0.000 1.043 451 V CA 2.511 64.727 62.300 -0.140 0.000 1.014 451 V CB -1.028 30.601 31.823 -0.323 0.000 0.645 451 V HN 0.469 nan 8.190 nan 0.000 0.447 452 H N 1.336 120.430 119.070 0.039 0.000 2.293 452 H HA -0.095 4.466 4.556 0.007 0.000 0.300 452 H C -0.119 175.282 175.328 0.122 0.000 1.082 452 H CA 2.282 58.389 56.048 0.097 0.000 1.308 452 H CB -1.193 28.602 29.762 0.054 0.000 1.375 452 H HN 0.315 nan 8.280 nan 0.000 0.495 453 P HA -0.180 nan 4.420 nan 0.000 0.216 453 P C 1.647 178.973 177.300 0.044 0.000 1.150 453 P CA 1.275 64.429 63.100 0.090 0.000 0.843 453 P CB -0.089 31.693 31.700 0.137 0.000 0.787 454 L N -1.842 119.436 121.223 0.092 0.000 2.005 454 L HA -0.026 4.319 4.340 0.008 0.000 0.207 454 L C 2.104 178.951 176.870 -0.040 0.000 1.072 454 L CA 1.750 56.613 54.840 0.038 0.000 0.744 454 L CB -1.478 40.609 42.059 0.047 0.000 0.895 454 L HN -0.068 nan 8.230 nan 0.000 0.433 455 W N 0.421 121.691 121.300 -0.050 0.000 2.425 455 W HA -0.095 4.570 4.660 0.007 0.000 0.277 455 W C 2.619 179.097 176.519 -0.069 0.000 1.231 455 W CA 1.305 58.627 57.345 -0.038 0.000 1.248 455 W CB -0.029 29.378 29.460 -0.088 0.000 1.117 455 W HN 0.336 nan 8.180 nan 0.000 0.568 456 E N -0.300 119.881 120.200 -0.030 0.000 2.077 456 E HA -0.202 4.153 4.350 0.008 0.000 0.193 456 E C 1.748 178.346 176.600 -0.002 0.000 0.989 456 E CA 1.961 58.293 56.400 -0.114 0.000 0.800 456 E CB -0.092 29.440 29.700 -0.280 0.000 0.746 456 E HN 0.126 nan 8.360 nan 0.000 0.452 457 T N 0.675 115.238 114.554 0.015 0.000 2.857 457 T HA -0.149 4.205 4.350 0.008 0.000 0.266 457 T C 1.262 175.987 174.700 0.041 0.000 1.048 457 T CA 0.928 63.038 62.100 0.018 0.000 1.139 457 T CB -0.437 68.441 68.868 0.017 0.000 0.874 457 T HN 0.425 nan 8.240 nan 0.000 0.455 458 W N 2.234 123.467 121.300 -0.111 0.000 2.358 458 W HA -0.129 4.535 4.660 0.007 0.000 0.303 458 W C 2.478 178.973 176.519 -0.040 0.000 1.208 458 W CA 1.234 58.502 57.345 -0.127 0.000 1.274 458 W CB -0.482 28.791 29.460 -0.310 0.000 1.138 458 W HN 0.306 nan 8.180 nan 0.000 0.515 459 A N 0.881 123.772 122.820 0.118 0.000 1.883 459 A HA -0.292 4.033 4.320 0.008 0.000 0.217 459 A C 1.629 179.157 177.584 -0.092 0.000 1.186 459 A CA 2.444 54.496 52.037 0.025 0.000 0.624 459 A CB -1.283 17.768 19.000 0.086 0.000 0.822 459 A HN 0.278 nan 8.150 nan 0.000 0.444 460 D N -0.756 119.598 120.400 -0.075 0.000 2.133 460 D HA -0.156 4.489 4.640 0.008 0.000 0.195 460 D C 1.780 177.982 176.300 -0.164 0.000 0.997 460 D CA 1.353 55.296 54.000 -0.095 0.000 0.840 460 D CB -0.294 40.467 40.800 -0.065 0.000 0.947 460 D HN 0.329 nan 8.370 nan 0.000 0.452 461 L N 0.087 121.160 121.223 -0.250 0.000 2.083 461 L HA -0.093 4.252 4.340 0.008 0.000 0.209 461 L C 1.628 178.256 176.870 -0.403 0.000 1.083 461 L CA 1.197 55.828 54.840 -0.349 0.000 0.752 461 L CB 0.003 41.766 42.059 -0.494 0.000 0.899 461 L HN 0.111 nan 8.230 nan 0.000 0.433 462 V N -2.892 116.742 119.914 -0.467 0.000 3.121 462 V HA 0.231 4.356 4.120 0.008 0.000 0.344 462 V C 0.708 176.683 176.094 -0.199 0.000 1.390 462 V CA -0.565 61.517 62.300 -0.363 0.000 1.177 462 V CB -0.887 30.664 31.823 -0.452 0.000 1.163 462 V HN 0.380 nan 8.190 nan 0.000 0.484 463 Q N 3.170 122.874 119.800 -0.160 0.000 2.269 463 Q HA 0.103 4.447 4.340 0.008 0.000 0.300 463 Q C -1.394 174.559 176.000 -0.079 0.000 1.070 463 Q CA -0.267 55.477 55.803 -0.098 0.000 0.957 463 Q CB 1.206 29.895 28.738 -0.081 0.000 1.131 463 Q HN 0.515 nan 8.270 nan 0.000 0.377 464 P HA 0.141 nan 4.420 nan 0.000 0.269 464 P C -0.576 176.699 177.300 -0.041 0.000 1.478 464 P CA -0.095 62.978 63.100 -0.045 0.000 1.045 464 P CB 0.554 32.235 31.700 -0.032 0.000 1.512 465 D N 1.160 121.529 120.400 -0.051 0.000 2.263 465 D HA -0.069 4.576 4.640 0.008 0.000 0.208 465 D C 1.463 177.747 176.300 -0.027 0.000 0.971 465 D CA 1.080 55.058 54.000 -0.037 0.000 0.867 465 D CB -0.147 40.630 40.800 -0.037 0.000 0.929 465 D HN 0.243 nan 8.370 nan 0.000 0.492 466 A N 0.066 122.880 122.820 -0.010 0.000 2.500 466 A HA 0.111 4.435 4.320 0.008 0.000 0.267 466 A C 1.720 179.288 177.584 -0.026 0.000 1.290 466 A CA -0.190 51.855 52.037 0.013 0.000 0.928 466 A CB 0.311 19.448 19.000 0.228 0.000 1.066 466 A HN -0.088 nan 8.150 nan 0.000 0.516 467 Q N 1.033 120.814 119.800 -0.031 0.000 2.119 467 Q HA -0.161 4.184 4.340 0.008 0.000 0.201 467 Q C 1.048 177.020 176.000 -0.047 0.000 0.972 467 Q CA 2.241 58.029 55.803 -0.025 0.000 0.847 467 Q CB -0.150 28.578 28.738 -0.016 0.000 0.903 467 Q HN 0.623 nan 8.270 nan 0.000 0.433 468 D N -0.293 120.065 120.400 -0.069 0.000 2.117 468 D HA -0.153 4.492 4.640 0.008 0.000 0.197 468 D C 1.917 178.141 176.300 -0.127 0.000 0.987 468 D CA 1.191 55.147 54.000 -0.073 0.000 0.829 468 D CB -0.183 40.580 40.800 -0.063 0.000 0.961 468 D HN 0.349 nan 8.370 nan 0.000 0.460 469 I N 0.416 120.837 120.570 -0.247 0.000 2.127 469 I HA -0.261 3.914 4.170 0.008 0.000 0.241 469 I C 2.416 178.356 176.117 -0.294 0.000 1.075 469 I CA 0.608 61.663 61.300 -0.409 0.000 1.334 469 I CB -0.126 37.405 38.000 -0.782 0.000 1.040 469 I HN -0.023 nan 8.210 nan 0.000 0.405 470 L N 0.613 121.733 121.223 -0.171 0.000 2.046 470 L HA -0.254 4.090 4.340 0.008 0.000 0.208 470 L C 2.024 178.883 176.870 -0.019 0.000 1.077 470 L CA 1.981 56.781 54.840 -0.066 0.000 0.747 470 L CB -0.775 41.296 42.059 0.020 0.000 0.896 470 L HN 0.210 nan 8.230 nan 0.000 0.432 471 D N -1.141 119.248 120.400 -0.018 0.000 2.123 471 D HA -0.179 4.466 4.640 0.008 0.000 0.196 471 D C 2.010 178.316 176.300 0.010 0.000 0.992 471 D CA 1.965 55.970 54.000 0.009 0.000 0.833 471 D CB -0.196 40.608 40.800 0.005 0.000 0.954 471 D HN 0.392 nan 8.370 nan 0.000 0.455 472 T N 1.231 115.773 114.554 -0.020 0.000 2.821 472 T HA -0.126 4.228 4.350 0.008 0.000 0.267 472 T C 1.958 176.655 174.700 -0.006 0.000 1.046 472 T CA 0.434 62.532 62.100 -0.003 0.000 1.139 472 T CB -0.276 68.591 68.868 -0.002 0.000 0.871 472 T HN 0.044 nan 8.240 nan 0.000 0.454 473 L N 1.714 122.902 121.223 -0.058 0.000 2.017 473 L HA -0.070 4.274 4.340 0.008 0.000 0.208 473 L C 2.285 179.183 176.870 0.047 0.000 1.073 473 L CA 1.807 56.613 54.840 -0.057 0.000 0.745 473 L CB -0.652 41.339 42.059 -0.114 0.000 0.894 473 L HN 0.242 nan 8.230 nan 0.000 0.432 474 E N -0.770 119.474 120.200 0.074 0.000 2.106 474 E HA -0.203 4.152 4.350 0.008 0.000 0.192 474 E C 1.760 178.418 176.600 0.097 0.000 0.984 474 E CA 1.107 57.556 56.400 0.082 0.000 0.806 474 E CB -0.235 29.512 29.700 0.078 0.000 0.750 474 E HN 0.565 nan 8.360 nan 0.000 0.458 475 D N 1.001 121.459 120.400 0.097 0.000 2.104 475 D HA -0.131 4.513 4.640 0.008 0.000 0.194 475 D C 1.683 178.105 176.300 0.202 0.000 0.994 475 D CA 0.886 54.962 54.000 0.127 0.000 0.830 475 D CB -0.296 40.563 40.800 0.099 0.000 0.959 475 D HN 0.072 nan 8.370 nan 0.000 0.452 476 N N 0.490 119.314 118.700 0.206 0.000 2.166 476 N HA -0.124 4.621 4.740 0.008 0.000 0.186 476 N C 1.752 177.540 175.510 0.462 0.000 1.019 476 N CA 0.420 53.676 53.050 0.345 0.000 0.856 476 N CB -0.209 38.458 38.487 0.300 0.000 0.993 476 N HN 0.133 nan 8.380 nan 0.000 0.426 477 R N 1.260 121.935 120.500 0.290 0.000 2.081 477 R HA 0.017 4.361 4.340 0.008 0.000 0.235 477 R C 1.165 177.622 176.300 0.262 0.000 1.131 477 R CA 0.991 57.242 56.100 0.253 0.000 0.960 477 R CB -0.302 30.070 30.300 0.121 0.000 0.856 477 R HN 0.272 nan 8.270 nan 0.000 0.436 478 N N -0.040 118.790 118.700 0.217 0.000 2.120 478 N HA -0.209 4.536 4.740 0.008 0.000 0.188 478 N C 1.499 177.132 175.510 0.206 0.000 1.024 478 N CA 1.333 54.486 53.050 0.171 0.000 0.852 478 N CB -0.671 37.893 38.487 0.129 0.000 1.003 478 N HN 0.329 nan 8.380 nan 0.000 0.424 479 W N 1.253 122.617 121.300 0.108 0.000 2.335 479 W HA -0.210 4.455 4.660 0.008 0.000 0.311 479 W C 1.916 178.452 176.519 0.028 0.000 1.213 479 W CA 1.394 58.769 57.345 0.050 0.000 1.274 479 W CB -0.642 28.837 29.460 0.032 0.000 1.148 479 W HN 0.052 nan 8.180 nan 0.000 0.498 480 Y N 0.318 120.843 120.300 0.375 0.000 2.293 480 Y HA -0.270 4.285 4.550 0.008 0.000 0.291 480 Y C 2.675 178.565 175.900 -0.018 0.000 1.137 480 Y CA 2.084 60.301 58.100 0.195 0.000 1.202 480 Y CB -0.946 37.713 38.460 0.332 0.000 0.990 480 Y HN 0.055 nan 8.280 nan 0.000 0.537 481 Q N 0.171 120.068 119.800 0.161 0.000 2.084 481 Q HA -0.166 4.179 4.340 0.008 0.000 0.202 481 Q C 2.213 178.187 176.000 -0.044 0.000 0.978 481 Q CA 2.297 58.139 55.803 0.064 0.000 0.844 481 Q CB -0.405 28.375 28.738 0.070 0.000 0.898 481 Q HN 0.318 nan 8.270 nan 0.000 0.426 482 S N 0.138 115.761 115.700 -0.129 0.000 2.374 482 S HA -0.136 4.339 4.470 0.008 0.000 0.227 482 S C 0.938 175.381 174.600 -0.262 0.000 1.037 482 S CA 1.031 59.105 58.200 -0.210 0.000 1.024 482 S CB -0.253 62.762 63.200 -0.308 0.000 0.861 482 S HN 0.354 nan 8.310 nan 0.000 0.456 500 Q N 2.056 121.872 119.800 0.027 0.000 2.289 500 Q HA 0.575 4.920 4.340 0.008 0.000 0.270 500 Q C 0.110 176.144 176.000 0.057 0.000 1.038 500 Q CA -0.213 55.602 55.803 0.020 0.000 0.812 500 Q CB 2.085 30.816 28.738 -0.013 0.000 1.300 500 Q HN 1.067 nan 8.270 nan 0.000 0.427 501 G N 1.767 110.594 108.800 0.046 0.000 2.636 501 G HA2 0.098 4.063 3.960 0.008 0.000 0.246 501 G HA3 0.098 4.063 3.960 0.008 0.000 0.246 501 G C 0.583 175.513 174.900 0.049 0.000 1.216 501 G CA -0.381 44.746 45.100 0.046 0.000 0.854 501 G HN 0.571 nan 8.290 nan 0.000 0.572 502 L N 0.791 122.009 121.223 -0.009 0.000 1.989 502 L HA -0.098 4.246 4.340 0.008 0.000 0.211 502 L C 2.859 179.657 176.870 -0.121 0.000 1.071 502 L CA 1.932 56.694 54.840 -0.129 0.000 0.749 502 L CB -0.793 41.090 42.059 -0.293 0.000 0.890 502 L HN 0.648 nan 8.230 nan 0.000 0.431 503 M N -0.826 118.715 119.600 -0.097 0.000 2.200 503 M HA -0.158 4.327 4.480 0.008 0.000 0.265 503 M C 2.200 178.560 176.300 0.101 0.000 1.066 503 M CA 1.474 56.759 55.300 -0.025 0.000 1.127 503 M CB -0.367 32.198 32.600 -0.058 0.000 1.379 503 M HN 0.319 nan 8.290 nan 0.000 0.420 504 E N -0.428 119.815 120.200 0.071 0.000 2.077 504 E HA -0.296 4.058 4.350 0.008 0.000 0.193 504 E C 1.923 178.624 176.600 0.168 0.000 0.989 504 E CA 1.539 57.997 56.400 0.096 0.000 0.800 504 E CB -0.045 29.686 29.700 0.052 0.000 0.746 504 E HN 0.413 nan 8.360 nan 0.000 0.452 505 K N 0.080 120.595 120.400 0.192 0.000 2.026 505 K HA -0.181 4.144 4.320 0.008 0.000 0.208 505 K C 1.840 178.665 176.600 0.375 0.000 1.048 505 K CA 1.476 57.923 56.287 0.268 0.000 0.929 505 K CB -0.588 32.104 32.500 0.320 0.000 0.713 505 K HN 0.153 nan 8.250 nan 0.000 0.439 506 F N 1.437 121.534 119.950 0.244 0.000 2.134 506 F HA -0.105 4.427 4.527 0.008 0.000 0.299 506 F C 2.244 178.150 175.800 0.177 0.000 1.097 506 F CA 1.755 59.901 58.000 0.244 0.000 1.264 506 F CB -0.313 38.731 39.000 0.074 0.000 1.001 506 F HN 0.186 nan 8.300 nan 0.000 0.479 507 Q N -1.183 118.726 119.800 0.183 0.000 2.167 507 Q HA -0.185 4.159 4.340 0.008 0.000 0.202 507 Q C 2.088 178.133 176.000 0.075 0.000 0.970 507 Q CA 1.562 57.416 55.803 0.085 0.000 0.855 507 Q CB -0.364 28.453 28.738 0.131 0.000 0.911 507 Q HN 0.500 nan 8.270 nan 0.000 0.438 508 F N 1.161 121.116 119.950 0.009 0.000 2.234 508 F HA -0.083 4.448 4.527 0.006 0.000 0.299 508 F C 1.388 177.175 175.800 -0.022 0.000 1.087 508 F CA 1.190 59.194 58.000 0.006 0.000 1.340 508 F CB 0.259 39.278 39.000 0.031 0.000 1.031 508 F HN 0.048 nan 8.300 nan 0.000 0.500 509 E N 0.111 120.337 120.200 0.044 0.000 2.516 509 E HA -0.039 4.315 4.350 0.008 0.000 0.199 509 E C -0.075 176.429 176.600 -0.159 0.000 1.069 509 E CA -0.041 56.327 56.400 -0.054 0.000 0.876 509 E CB 0.104 29.799 29.700 -0.009 0.000 0.843 509 E HN 0.228 nan 8.360 nan 0.000 0.530 510 L N 0.000 121.109 121.223 -0.191 0.000 2.949 510 L HA 0.000 4.345 4.340 0.008 0.000 0.249 510 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 510 L CB 0.000 41.969 42.059 -0.151 0.000 0.961 510 L HN 0.000 nan 8.230 nan 0.000 0.502